N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide

C12H18ClN3O3 — CID 63390732

IUPACN-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)N(CCCCl)C(=O)c1ccc([N+](=O)[O-])n1C
InChIInChI=1S/C12H18ClN3O3/c1-9(2)15(8-4-7-13)12(17)10-5-6-11(14(10)3)16(18)19/h5-6,9H,4,7-8H2,1-3H3
InChIKeyPWSGBAFVOSJDEY-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.41
Rot. Bonds6

About N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide

N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide (PubChem CID 63390732) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
PubChem CID63390732
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC NameN-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)N(CCCCl)C(=O)c1ccc([N+](=O)[O-])n1C
InChIInChI=1S/C12H18ClN3O3/c1-9(2)15(8-4-7-13)12(17)10-5-6-11(14(10)3)16(18)19/h5-6,9H,4,7-8H2,1-3H3
InChIKeyPWSGBAFVOSJDEY-UHFFFAOYSA-N
XLogP2.41
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.41
H-Bond Donors ≤ 50
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-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-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

N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
CID 80661885
N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide
CID 63390779
N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide
CID 80658740
2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide
CID 63660382
N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 102684366
2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 80538250
N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 113376718
3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzamide
CID 55185882
N-(3-chloropropyl)-2-fluoro-N-propan-2-ylbenzamide
CID 63390556
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 79410005
N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 107322327
N-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide
CID 102634739

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide (CID 63390732) is N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide is CC(C)N(CCCCl)C(=O)c1ccc([N+](=O)[O-])n1C.
What is the InChIKey of N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is PWSGBAFVOSJDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-9(2)15(8-4-7-13)12(17)10-5-6-11(14(10)3)16(18)19/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide?
N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 287.75 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 63390732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).