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

C13H18ClN3O3 — CID 115363943

IUPACN-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCC1(CCl)CCCC1
InChIInChI=1S/C13H18ClN3O3/c1-16-7-10(17(19)20)6-11(16)12(18)15-9-13(8-14)4-2-3-5-13/h6-7H,2-5,8-9H2,1H3,(H,15,18)
InChIKeyJFLJCBYHJWFIGB-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.46
Rot. Bonds5

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

N-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 115363943) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID115363943
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC NameN-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCC1(CCl)CCCC1
InChIInChI=1S/C13H18ClN3O3/c1-16-7-10(17(19)20)6-11(16)12(18)15-9-13(8-14)4-2-3-5-13/h6-7H,2-5,8-9H2,1H3,(H,15,18)
InChIKeyJFLJCBYHJWFIGB-UHFFFAOYSA-N
XLogP2.46
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.46
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-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115364536
N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 114307060
4-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-methylpyrrole-2-carboxamide
CID 113294464
2-[1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 81163722
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-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide
CID 115456069
N-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 103969422
1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 114693730
N-(2-chlorocyclohexyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 113272593
N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106131181
4-amino-N-[(1-hydroxycyclopentyl)methyl]-1-methylpyrrole-2-carboxamide
CID 65104236

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide (CID 115363943) is N-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)NCC1(CCl)CCCC1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is JFLJCBYHJWFIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-16-7-10(17(19)20)6-11(16)12(18)15-9-13(8-14)4-2-3-5-13/h6-7H,2-5,8-9H2,1H3,(H,15,18).
What are the key properties of N-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide?
N-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 299.76 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 115363943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).