tert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate

C18H21ClN4O4 — CID 139271472

IUPACtert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2ncc([N+](=O)[O-])cc2Cl)cn1
InChIInChI=1S/C18H21ClN4O4/c1-17(2,3)27-16(24)22-18(4,5)14-7-6-11(9-20-14)15-13(19)8-12(10-21-15)23(25)26/h6-10H,1-5H3,(H,22,24)
InChIKeyOCRGOAQHGJAHGU-UHFFFAOYSA-N
MW392.84 g/mol
LogP4.47
Rot. Bonds4

About tert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate

tert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate (PubChem CID 139271472) has the molecular formula C18H21ClN4O4 and a molecular weight of 392.84 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate
PubChem CID139271472
Molecular FormulaC18H21ClN4O4
Molecular Weight392.84 g/mol
Exact Mass392.13
IUPAC Nametert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2ncc([N+](=O)[O-])cc2Cl)cn1
InChIInChI=1S/C18H21ClN4O4/c1-17(2,3)27-16(24)22-18(4,5)14-7-6-11(9-20-14)15-13(19)8-12(10-21-15)23(25)26/h6-10H,1-5H3,(H,22,24)
InChIKeyOCRGOAQHGJAHGU-UHFFFAOYSA-N
XLogP4.47
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate
CID 140840550
tert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate
CID 139271244
tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 160630179
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate
CID 140840542
tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate
CID 91123393
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
tert-butyl N-[2-(4-amino-2-pyridinyl)propan-2-yl]carbamate
CID 167211985
tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 175583227
ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate
CID 6420689
tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine
CID 161489712
[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid
CID 121438859

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate (CID 139271472) is tert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2ncc([N+](=O)[O-])cc2Cl)cn1.
What is the InChIKey of tert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate?
The InChIKey is OCRGOAQHGJAHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4/c1-17(2,3)27-16(24)22-18(4,5)14-7-6-11(9-20-14)15-13(19)8-12(10-21-15)23(25)26/h6-10H,1-5H3,(H,22,24).
What are the key properties of tert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate?
tert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate has a molecular weight of 392.84 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 139271472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).