N-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide

C12H16ClN3O3 — CID 106132110

IUPACN-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1CCCC(Cl)C1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H16ClN3O3/c13-9-3-1-2-8(6-9)7-14-12(17)10-4-5-11(15-10)16(18)19/h4-5,8-9,15H,1-3,6-7H2,(H,14,17)
InChIKeyPPWIGCCRUDOWQJ-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.45
Rot. Bonds4

About N-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide

N-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 106132110) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID106132110
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC NameN-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1CCCC(Cl)C1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H16ClN3O3/c13-9-3-1-2-8(6-9)7-14-12(17)10-4-5-11(15-10)16(18)19/h4-5,8-9,15H,1-3,6-7H2,(H,14,17)
InChIKeyPPWIGCCRUDOWQJ-UHFFFAOYSA-N
XLogP2.45
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.45
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

N-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 113276199
N-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide
CID 106131813
N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide
CID 106132319
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795
N-[(3-chlorocyclohexyl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 114147636
N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114301740
N-[(3-chlorocyclohexyl)methyl]-4-propan-2-ylbenzamide
CID 106132053
N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 103691205
5-nitro-N-[(3R)-piperidin-3-yl]-1H-pyrrole-2-carboxamide
CID 113436670
N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114295664
N-[(3-chlorocyclopentyl)methyl]-2,6-difluoro-3-nitrobenzamide
CID 106127655
N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide
CID 106127301

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide (CID 106132110) is N-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide is O=C(NCC1CCCC(Cl)C1)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is PPWIGCCRUDOWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c13-9-3-1-2-8(6-9)7-14-12(17)10-4-5-11(15-10)16(18)19/h4-5,8-9,15H,1-3,6-7H2,(H,14,17).
What are the key properties of N-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide?
N-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 285.73 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 106132110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).