1-methyl-4-(4-nitrobenzoyl)pyrrole-2-carbaldehyde

C13H10N2O4 — CID 2765135

IUPAC1-methyl-4-(4-nitrobenzoyl)pyrrole-2-carbaldehyde
SMILESCn1cc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1C=O
InChIInChI=1S/C13H10N2O4/c1-14-7-10(6-12(14)8-16)13(17)9-2-4-11(5-3-9)15(18)19/h2-8H,1H3
InChIKeyNXKMAVMESJKNLK-UHFFFAOYSA-N
MW258.23 g/mol
LogP1.98
Rot. Bonds4

About 1-methyl-4-(4-nitrobenzoyl)pyrrole-2-carbaldehyde

1-methyl-4-(4-nitrobenzoyl)pyrrole-2-carbaldehyde (PubChem CID 2765135) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 1-methyl-4-(4-nitrobenzoyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-methyl-4-(4-nitrobenzoyl)pyrrole-2-carbaldehyde
PubChem CID2765135
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name1-methyl-4-(4-nitrobenzoyl)pyrrole-2-carbaldehyde
SMILESCn1cc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1C=O
InChIInChI=1S/C13H10N2O4/c1-14-7-10(6-12(14)8-16)13(17)9-2-4-11(5-3-9)15(18)19/h2-8H,1H3
InChIKeyNXKMAVMESJKNLK-UHFFFAOYSA-N
XLogP1.98
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

4-(4-Fluorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde
CID 2774421
1-(2-nitrobenzyl)-1H-pyrrole-2-carbaldehyde
CID 736217
(3-Nitrophenyl)-2-pyridinylmethanone
CID 1250570
(1-Methylpyrrol-2-yl)-(3-nitrophenyl)methanone
CID 2308530
1-(4-nitrobenzyl)-1H-indole-3-carbaldehyde
CID 883381
(2-Methylindolizin-3-yl)-(3-nitrophenyl)methanone
CID 2449575
4-benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde
CID 2765133
1-(4-Methylphenyl)-1H-pyrrole-2-carbaldehyde
CID 564322
(2,4-Dinitrophenyl)-(2-methylindolizin-3-yl)methanone
CID 2322053
3-(4-benzoyl-1-methyl-1H-pyrrol-2-yl)-2-[(methoxyimino)methyl]acrylonitrile
CID 9581642
2-Methyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyridinium bromide
CID 14438047
1-(2-methyl-3-nitrophenyl)-1H-pyrrole-2-carbaldehyde
CID 1481981

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-nitrobenzoyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-methyl-4-(4-nitrobenzoyl)pyrrole-2-carbaldehyde (CID 2765135) is 1-methyl-4-(4-nitrobenzoyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-methyl-4-(4-nitrobenzoyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-methyl-4-(4-nitrobenzoyl)pyrrole-2-carbaldehyde is Cn1cc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1C=O.
What is the InChIKey of 1-methyl-4-(4-nitrobenzoyl)pyrrole-2-carbaldehyde?
The InChIKey is NXKMAVMESJKNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c1-14-7-10(6-12(14)8-16)13(17)9-2-4-11(5-3-9)15(18)19/h2-8H,1H3.
What are the key properties of 1-methyl-4-(4-nitrobenzoyl)pyrrole-2-carbaldehyde?
1-methyl-4-(4-nitrobenzoyl)pyrrole-2-carbaldehyde has a molecular weight of 258.23 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-nitrobenzoyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 2765135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).