N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide

C14H20ClN3O3 — CID 114307060

IUPACN-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCC1CCCCC1CCl
InChIInChI=1S/C14H20ClN3O3/c1-17-9-12(18(20)21)6-13(17)14(19)16-8-11-5-3-2-4-10(11)7-15/h6,9-11H,2-5,7-8H2,1H3,(H,16,19)
InChIKeyCTQWXFMEIAQKNU-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.71
Rot. Bonds5

About N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide

N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 114307060) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID114307060
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC NameN-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCC1CCCCC1CCl
InChIInChI=1S/C14H20ClN3O3/c1-17-9-12(18(20)21)6-13(17)14(19)16-8-11-5-3-2-4-10(11)7-15/h6,9-11H,2-5,7-8H2,1H3,(H,16,19)
InChIKeyCTQWXFMEIAQKNU-UHFFFAOYSA-N
XLogP2.71
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.71
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'}

Analyze N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-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-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 115363943
N-[2-(hydroxymethyl)cyclopentyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 103774083
N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115364536
N-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 113272593
N-(2-bromocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 113275064
1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
CID 55100818
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787
N-[[2-(chloromethyl)cyclohexyl]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 114307110
N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 62950260
1-ethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrrole-2-carboxamide
CID 62541107
N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
CID 142656951
1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 114693730

Frequently Asked Questions

What is the IUPAC name of N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide (CID 114307060) is N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)NCC1CCCCC1CCl.
What is the InChIKey of N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is CTQWXFMEIAQKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-17-9-12(18(20)21)6-13(17)14(19)16-8-11-5-3-2-4-10(11)7-15/h6,9-11H,2-5,7-8H2,1H3,(H,16,19).
What are the key properties of N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide?
N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 313.79 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 114307060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).