(4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone

C12H10N2O3 — CID 125475899

IUPAC(4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone
SMILESCc1ccc(C(=O)c2cc([N+](=O)[O-])c[nH]2)cc1
InChIInChI=1S/C12H10N2O3/c1-8-2-4-9(5-3-8)12(15)11-6-10(7-13-11)14(16)17/h2-7,13H,1H3
InChIKeyFGCRCCXLHWTYQH-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.46
Rot. Bonds3

About (4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone

(4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone (PubChem CID 125475899) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is (4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name(4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone
PubChem CID125475899
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name(4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone
SMILESCc1ccc(C(=O)c2cc([N+](=O)[O-])c[nH]2)cc1
InChIInChI=1S/C12H10N2O3/c1-8-2-4-9(5-3-8)12(15)11-6-10(7-13-11)14(16)17/h2-7,13H,1H3
InChIKeyFGCRCCXLHWTYQH-UHFFFAOYSA-N
XLogP2.46
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

6-methyl-N'-(4-nitro-1H-pyrrole-2-carbonyl)pyridine-3-carbohydrazide
CID 30290624
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate
CID 137407549
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 113354459
2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794841
4-methylphenol;4-nitrophenol
CID 68529378
2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione
CID 18785316
[4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate
CID 9455599
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862
ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate
CID 61344417
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate
CID 43408669

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone?
The IUPAC name of (4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone (CID 125475899) is (4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for (4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone?
The canonical SMILES for (4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone is Cc1ccc(C(=O)c2cc([N+](=O)[O-])c[nH]2)cc1.
What is the InChIKey of (4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone?
The InChIKey is FGCRCCXLHWTYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-8-2-4-9(5-3-8)12(15)11-6-10(7-13-11)14(16)17/h2-7,13H,1H3.
What are the key properties of (4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone?
(4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone has a molecular weight of 230.22 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(4-nitro-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 125475899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).