2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde

C16H11NO4 — CID 23958440

IUPAC2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde
SMILESO=CC1=Cc2ccccc2OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11NO4/c18-10-13-9-12-3-1-2-4-15(12)21-16(13)11-5-7-14(8-6-11)17(19)20/h1-10,16H
InChIKeyPQAUUYDNNXBBTI-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.31
Rot. Bonds3

About 2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde

2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde (PubChem CID 23958440) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde
PubChem CID23958440
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde
SMILESO=CC1=Cc2ccccc2OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11NO4/c18-10-13-9-12-3-1-2-4-15(12)21-16(13)11-5-7-14(8-6-11)17(19)20/h1-10,16H
InChIKeyPQAUUYDNNXBBTI-UHFFFAOYSA-N
XLogP3.31
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
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'}

Analyze 2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-6-chloro-2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde
CID 102365605
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
(2R)-3-nitro-2-phenyl-2H-chromene
CID 672286
2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene
CID 2732466
(2S)-2-methyl-2H-chromene-3-carbaldehyde
CID 907603
(2R)-2-methyl-2H-chromene-3-carbaldehyde
CID 907604
(2R)-6-bromo-2-(2-nitrophenyl)-2H-chromene-3-carbaldehyde
CID 102365606
(2R)-2-(3,4-diethoxyphenyl)-3-nitro-2H-chromene
CID 705915
2-(4-nitrophenyl)-2,3-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 21239784
(2R,3S)-2-ethenyl-3-(4-nitrophenyl)oxirane
CID 15358071
6-(4-nitrophenyl)-4-phenylcyclohexa-1,3-diene-1-carbaldehyde
CID 24859119
(6aS,9R,10R,10aS)-6,6-dimethyl-10-nitro-9-(4-nitrophenyl)-6a,9,10,10a-tetrahydrobenzo[c]chromene-8-carbaldehyde
CID 102279840

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde?
The IUPAC name of 2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde (CID 23958440) is 2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde.
What is the SMILES notation for 2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde?
The canonical SMILES for 2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde is O=CC1=Cc2ccccc2OC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde?
The InChIKey is PQAUUYDNNXBBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-10-13-9-12-3-1-2-4-15(12)21-16(13)11-5-7-14(8-6-11)17(19)20/h1-10,16H.
What are the key properties of 2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde?
2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde has a molecular weight of 281.27 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde is sourced from PubChem (CID 23958440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).