1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one

C15H14ClN3O4 — CID 158043851

IUPAC1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one
SMILESCNc1ccc(Oc2ccnc(CC(=O)CCl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN3O4/c1-17-14-3-2-12(8-15(14)19(21)22)23-13-4-5-18-10(7-13)6-11(20)9-16/h2-5,7-8,17H,6,9H2,1H3
InChIKeyCJTWEQFWCFUXHD-UHFFFAOYSA-N
MW335.75 g/mol
LogP3.17
Rot. Bonds7

About 1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one

1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one (PubChem CID 158043851) has the molecular formula C15H14ClN3O4 and a molecular weight of 335.75 g/mol. Its IUPAC name is 1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one
PubChem CID158043851
Molecular FormulaC15H14ClN3O4
Molecular Weight335.75 g/mol
Exact Mass335.07
IUPAC Name1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one
SMILESCNc1ccc(Oc2ccnc(CC(=O)CCl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN3O4/c1-17-14-3-2-12(8-15(14)19(21)22)23-13-4-5-18-10(7-13)6-11(20)9-16/h2-5,7-8,17H,6,9H2,1H3
InChIKeyCJTWEQFWCFUXHD-UHFFFAOYSA-N
XLogP3.17
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carboxylate;methane;[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]methanol
CID 162257207
4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one
CID 160671563
(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
1-methoxy-3-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]propan-2-one
CID 157261664
N-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-4-(methylamino)-3-nitrobenzamide
CID 60515161
pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 46558384
4-(methylamino)-3-nitrophenol
CID 22832045
1-methoxy-3-[4-[4-methyl-3-(trifluoromethyl)phenoxy]-2-pyridinyl]propan-2-one
CID 158763587
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
1-isothiocyanato-4-methylbenzene;methanol;1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one;1-methoxy-3-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one
CID 161256235

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one?
The IUPAC name of 1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one (CID 158043851) is 1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one.
What is the SMILES notation for 1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one?
The canonical SMILES for 1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one is CNc1ccc(Oc2ccnc(CC(=O)CCl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one?
The InChIKey is CJTWEQFWCFUXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O4/c1-17-14-3-2-12(8-15(14)19(21)22)23-13-4-5-18-10(7-13)6-11(20)9-16/h2-5,7-8,17H,6,9H2,1H3.
What are the key properties of 1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one?
1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one has a molecular weight of 335.75 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one is sourced from PubChem (CID 158043851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).