N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide

C9H12ClN3O4 — CID 106182844

IUPACN-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESCOCC(CCl)NC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H12ClN3O4/c1-17-5-6(4-10)11-9(14)7-2-3-8(12-7)13(15)16/h2-3,6,12H,4-5H2,1H3,(H,11,14)
InChIKeyXEULVNVUMQTRJK-UHFFFAOYSA-N
MW261.67 g/mol
LogP0.91
Rot. Bonds6

About N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide

N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 106182844) has the molecular formula C9H12ClN3O4 and a molecular weight of 261.67 g/mol. Its IUPAC name is N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID106182844
Molecular FormulaC9H12ClN3O4
Molecular Weight261.67 g/mol
Exact Mass261.05
IUPAC NameN-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESCOCC(CCl)NC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H12ClN3O4/c1-17-5-6(4-10)11-9(14)7-2-3-8(12-7)13(15)16/h2-3,6,12H,4-5H2,1H3,(H,11,14)
InChIKeyXEULVNVUMQTRJK-UHFFFAOYSA-N
XLogP0.91
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide 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

5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 81076568
N-[(2R)-1-aminopropan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide
CID 104873145
2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 43630230
N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 106183180
N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide
CID 106183058
N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide
CID 103528951
(2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 107822431
N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114301740
4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 43208890
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795
N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107321517
N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114295664

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide (CID 106182844) is N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide is COCC(CCl)NC(=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is XEULVNVUMQTRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O4/c1-17-5-6(4-10)11-9(14)7-2-3-8(12-7)13(15)16/h2-3,6,12H,4-5H2,1H3,(H,11,14).
What are the key properties of N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide?
N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 261.67 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 106182844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).