N-(2-hydroxycyclohexyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide

C12H17N3O4 — CID 102634964

IUPACN-(2-hydroxycyclohexyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])[nH]1)C1CCCCC1O
InChIInChI=1S/C12H17N3O4/c1-14(9-4-2-3-5-10(9)16)12(17)8-6-7-11(13-8)15(18)19/h6-7,9-10,13,16H,2-5H2,1H3
InChIKeyXNBLKMUSSXKNOW-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.30
Rot. Bonds3

About N-(2-hydroxycyclohexyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide

N-(2-hydroxycyclohexyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 102634964) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-(2-hydroxycyclohexyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxycyclohexyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID102634964
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN-(2-hydroxycyclohexyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])[nH]1)C1CCCCC1O
InChIInChI=1S/C12H17N3O4/c1-14(9-4-2-3-5-10(9)16)12(17)8-6-7-11(13-8)15(18)19/h6-7,9-10,13,16H,2-5H2,1H3
InChIKeyXNBLKMUSSXKNOW-UHFFFAOYSA-N
XLogP1.30
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxycyclohexyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-hydroxycyclohexyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide (CID 102634964) is N-(2-hydroxycyclohexyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-hydroxycyclohexyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-hydroxycyclohexyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide is CN(C(=O)c1ccc([N+](=O)[O-])[nH]1)C1CCCCC1O.
What is the InChIKey of N-(2-hydroxycyclohexyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is XNBLKMUSSXKNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-14(9-4-2-3-5-10(9)16)12(17)8-6-7-11(13-8)15(18)19/h6-7,9-10,13,16H,2-5H2,1H3.
What are the key properties of N-(2-hydroxycyclohexyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide?
N-(2-hydroxycyclohexyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 267.28 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxycyclohexyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 102634964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).