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

C12H8N2O4 — CID 42597018

IUPAC4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1cc(C(=O)c2ccc([N+](=O)[O-])cc2)c[nH]1
InChIInChI=1S/C12H8N2O4/c15-7-10-5-9(6-13-10)12(16)8-1-3-11(4-2-8)14(17)18/h1-7,13H
InChIKeyRRKXGWFYIFOOPT-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.97
Rot. Bonds4

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

4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde (PubChem CID 42597018) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is 4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde
PubChem CID42597018
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Name4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1cc(C(=O)c2ccc([N+](=O)[O-])cc2)c[nH]1
InChIInChI=1S/C12H8N2O4/c15-7-10-5-9(6-13-10)12(16)8-1-3-11(4-2-8)14(17)18/h1-7,13H
InChIKeyRRKXGWFYIFOOPT-UHFFFAOYSA-N
XLogP1.97
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
(4-nitrophenyl)-(1H-pyrrol-3-yl)methanone
CID 10703913
4-(4-nitrobenzoyl)benzoate
CID 6943506
4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde
CID 82389894
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
4-(4-nitrobenzoyl)benzoic acid;trioxochromium
CID 174849994
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
4-(4-nitrobenzoyl)benzenediazonium
CID 18435097

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde (CID 42597018) is 4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde is O=Cc1cc(C(=O)c2ccc([N+](=O)[O-])cc2)c[nH]1.
What is the InChIKey of 4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is RRKXGWFYIFOOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4/c15-7-10-5-9(6-13-10)12(16)8-1-3-11(4-2-8)14(17)18/h1-7,13H.
What are the key properties of 4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde?
4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 244.21 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 42597018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).