N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide

C9H12ClN3O3 — CID 114301740

IUPACN-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESCC(Cl)CCNC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H12ClN3O3/c1-6(10)4-5-11-9(14)7-2-3-8(12-7)13(15)16/h2-3,6,12H,4-5H2,1H3,(H,11,14)
InChIKeyPHQRKBDQRZYVMK-UHFFFAOYSA-N
MW245.67 g/mol
LogP1.67
Rot. Bonds5

About N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide

N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 114301740) has the molecular formula C9H12ClN3O3 and a molecular weight of 245.67 g/mol. Its IUPAC name is N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID114301740
Molecular FormulaC9H12ClN3O3
Molecular Weight245.67 g/mol
Exact Mass245.06
IUPAC NameN-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESCC(Cl)CCNC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H12ClN3O3/c1-6(10)4-5-11-9(14)7-2-3-8(12-7)13(15)16/h2-3,6,12H,4-5H2,1H3,(H,11,14)
InChIKeyPHQRKBDQRZYVMK-UHFFFAOYSA-N
XLogP1.67
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorobutyl)-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

N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 80506891
N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107321517
N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 106843499
N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107847468
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795
N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114295664
N-[(2R)-1-aminopropan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide
CID 104873145
(2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid
CID 28741305
N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 65114715
5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
CID 113272743

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide (CID 114301740) is N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide is CC(Cl)CCNC(=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is PHQRKBDQRZYVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3/c1-6(10)4-5-11-9(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-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide?
N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 245.67 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 114301740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).