N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide

C10H14ClN3O3 — CID 115364680

IUPACN-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide
SMILESCC(C)(CCl)CNC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C10H14ClN3O3/c1-10(2,5-11)6-13-9(15)8-3-7(4-12-8)14(16)17/h3-4,12H,5-6H2,1-2H3,(H,13,15)
InChIKeyTVJNBJUKKJCVIY-UHFFFAOYSA-N
MW259.69 g/mol
LogP1.92
Rot. Bonds5

About N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide

N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 115364680) has the molecular formula C10H14ClN3O3 and a molecular weight of 259.69 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide
PubChem CID115364680
Molecular FormulaC10H14ClN3O3
Molecular Weight259.69 g/mol
Exact Mass259.07
IUPAC NameN-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide
SMILESCC(C)(CCl)CNC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C10H14ClN3O3/c1-10(2,5-11)6-13-9(15)8-3-7(4-12-8)14(16)17/h3-4,12H,5-6H2,1-2H3,(H,13,15)
InChIKeyTVJNBJUKKJCVIY-UHFFFAOYSA-N
XLogP1.92
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 51.92
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'}

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Related Compounds

methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate
CID 43408669
N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide
CID 113294902
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 113354459
2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 80538660
N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 63731145
N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115364536
N-[3-(2-chloroethoxy)propyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 114171349
(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 61143233
N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 9403278
N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 81485800
N-(1-amino-2-cyclopropylpropan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 81485746
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 79524187

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide (CID 115364680) is N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide is CC(C)(CCl)CNC(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is TVJNBJUKKJCVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3/c1-10(2,5-11)6-13-9(15)8-3-7(4-12-8)14(16)17/h3-4,12H,5-6H2,1-2H3,(H,13,15).
What are the key properties of N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide?
N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 259.69 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 115364680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).