N-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide

C12H16ClN3O3 — CID 113272593

IUPACN-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NC1CCCCC1Cl
InChIInChI=1S/C12H16ClN3O3/c1-15-7-8(16(18)19)6-11(15)12(17)14-10-5-3-2-4-9(10)13/h6-7,9-10H,2-5H2,1H3,(H,14,17)
InChIKeyJNPSMXRGCJWMMB-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.21
Rot. Bonds3

About N-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide

N-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 113272593) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is N-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID113272593
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC NameN-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NC1CCCCC1Cl
InChIInChI=1S/C12H16ClN3O3/c1-15-7-8(16(18)19)6-11(15)12(17)14-10-5-3-2-4-9(10)13/h6-7,9-10H,2-5H2,1H3,(H,14,17)
InChIKeyJNPSMXRGCJWMMB-UHFFFAOYSA-N
XLogP2.21
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.21
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 113275064
N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 103774083
N-(2-chlorocyclohexyl)-2-methyl-4-nitrobenzamide
CID 114301360
N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 114307060
N-(2-chlorocyclopentyl)-2-methyl-5-nitrobenzamide
CID 114189376
N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 93451475
N-(2-chlorocyclopentyl)-2-methoxy-4-nitrobenzamide
CID 106443909
N-(2-chlorocyclohexyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 114301286
N-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 115363943
N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115364536
3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid
CID 43208897
2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 79806134

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide (CID 113272593) is N-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)NC1CCCCC1Cl.
What is the InChIKey of N-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is JNPSMXRGCJWMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-15-7-8(16(18)19)6-11(15)12(17)14-10-5-3-2-4-9(10)13/h6-7,9-10H,2-5H2,1H3,(H,14,17).
What are the key properties of N-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide?
N-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 285.73 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 113272593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).