tert-butyl 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;methane;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol

C32H40N6O9 — CID 162257207

IUPACtert-butyl 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;methane;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol
SMILESC.C.CNc1ccc(Oc2ccnc(C(=O)OC(C)(C)C)c2)cc1[N+](=O)[O-].CNc1ccc(Oc2ccnc(CO)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O5.C13H13N3O4.2CH4/c1-17(2,3)25-16(21)14-9-12(7-8-19-14)24-11-5-6-13(18-4)15(10-11)20(22)23;1-14-12-3-2-10(7-13(12)16(18)19)20-11-4-5-15-9(6-11)8-17;;/h5-10,18H,1-4H3;2-7,14,17H,8H2,1H3;2*1H4
InChIKeyZYTDPXHHJUOQPD-UHFFFAOYSA-N
MW652.71 g/mol
LogP7.37
Rot. Bonds10

About tert-butyl 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;methane;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol

tert-butyl 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;methane;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol (PubChem CID 162257207) has the molecular formula C32H40N6O9 and a molecular weight of 652.71 g/mol. Its IUPAC name is tert-butyl 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;methane;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol.

Molecular Properties

Compound Nametert-butyl 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;methane;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol
PubChem CID162257207
Molecular FormulaC32H40N6O9
Molecular Weight652.71 g/mol
Exact Mass652.29
IUPAC Nametert-butyl 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;methane;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol
SMILESC.C.CNc1ccc(Oc2ccnc(C(=O)OC(C)(C)C)c2)cc1[N+](=O)[O-].CNc1ccc(Oc2ccnc(CO)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O5.C13H13N3O4.2CH4/c1-17(2,3)25-16(21)14-9-12(7-8-19-14)24-11-5-6-13(18-4)15(10-11)20(22)23;1-14-12-3-2-10(7-13(12)16(18)19)20-11-4-5-15-9(6-11)8-17;;/h5-10,18H,1-4H3;2-7,14,17H,8H2,1H3;2*1H4
InChIKeyZYTDPXHHJUOQPD-UHFFFAOYSA-N
XLogP7.37
TPSA201.11 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.71
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol
CID 160916912
tert-butyl 4-[3-methyl-4-(methylamino)phenoxy]pyridine-2-carboxylate
CID 25149800
1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one
CID 158043851
(NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;methane;methanol;(NZ)-N-[[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methylidene]hydroxylamine
CID 172937212
N-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline
CID 66623516
carbamoyl 4-[3-amino-4-(methylamino)phenoxy]pyridine-2-carboxylate
CID 90741979
tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane
CID 123844996
pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 46558384
tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate
CID 169468109
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate
CID 139995177
4-(3-chloro-4-nitrophenoxy)pyridine-2-carboxylic acid
CID 62111596
4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one
CID 160671563

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;methane;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol?
The IUPAC name of tert-butyl 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;methane;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol (CID 162257207) is tert-butyl 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;methane;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol.
What is the SMILES notation for tert-butyl 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;methane;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol?
The canonical SMILES for tert-butyl 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;methane;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol is C.C.CNc1ccc(Oc2ccnc(C(=O)OC(C)(C)C)c2)cc1[N+](=O)[O-].CNc1ccc(Oc2ccnc(CO)c2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;methane;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol?
The InChIKey is ZYTDPXHHJUOQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5.C13H13N3O4.2CH4/c1-17(2,3)25-16(21)14-9-12(7-8-19-14)24-11-5-6-13(18-4)15(10-11)20(22)23;1-14-12-3-2-10(7-13(12)16(18)19)20-11-4-5-15-9(6-11)8-17;;/h5-10,18H,1-4H3;2-7,14,17H,8H2,1H3;2*1H4.
What are the key properties of tert-butyl 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;methane;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol?
tert-butyl 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;methane;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol has a molecular weight of 652.71 g/mol, XLogP of 7.37, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;methane;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol is sourced from PubChem (CID 162257207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).