benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate

C18H17N3O4 — CID 170462906

IUPACbenzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate
SMILESCc1cc(C#CCCNC(=O)OCc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-14-11-16(20-12-17(14)21(23)24)9-5-6-10-19-18(22)25-13-15-7-3-2-4-8-15/h2-4,7-8,11-12H,6,10,13H2,1H3,(H,19,22)
InChIKeyGWTVUAPNNWBVRS-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.97
Rot. Bonds5

About benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate

benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate (PubChem CID 170462906) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate
PubChem CID170462906
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Namebenzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate
SMILESCc1cc(C#CCCNC(=O)OCc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-14-11-16(20-12-17(14)21(23)24)9-5-6-10-19-18(22)25-13-15-7-3-2-4-8-15/h2-4,7-8,11-12H,6,10,13H2,1H3,(H,19,22)
InChIKeyGWTVUAPNNWBVRS-UHFFFAOYSA-N
XLogP2.97
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462509
benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462887
benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961
2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463477
benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170463146
benzyl N-[4-(5-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463672
benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462918
benzyl N-[4-(6-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462506
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463474
benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170462217
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate (CID 170462906) is benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate is Cc1cc(C#CCCNC(=O)OCc2ccccc2)ncc1[N+](=O)[O-].
What is the InChIKey of benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate?
The InChIKey is GWTVUAPNNWBVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-14-11-16(20-12-17(14)21(23)24)9-5-6-10-19-18(22)25-13-15-7-3-2-4-8-15/h2-4,7-8,11-12H,6,10,13H2,1H3,(H,19,22).
What are the key properties of benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate?
benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate has a molecular weight of 339.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).