3-benzoyl-2-(dimethylamino)-6-nitrobenzaldehyde

C16H14N2O4 — CID 158057003

IUPAC3-benzoyl-2-(dimethylamino)-6-nitrobenzaldehyde
SMILESCN(C)c1c(C(=O)c2ccccc2)ccc([N+](=O)[O-])c1C=O
InChIInChI=1S/C16H14N2O4/c1-17(2)15-12(16(20)11-6-4-3-5-7-11)8-9-14(18(21)22)13(15)10-19/h3-10H,1-2H3
InChIKeyBXIMQUNCCUKCLR-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.70
Rot. Bonds5

About 3-benzoyl-2-(dimethylamino)-6-nitrobenzaldehyde

3-benzoyl-2-(dimethylamino)-6-nitrobenzaldehyde (PubChem CID 158057003) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-benzoyl-2-(dimethylamino)-6-nitrobenzaldehyde.

Molecular Properties

Compound Name3-benzoyl-2-(dimethylamino)-6-nitrobenzaldehyde
PubChem CID158057003
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name3-benzoyl-2-(dimethylamino)-6-nitrobenzaldehyde
SMILESCN(C)c1c(C(=O)c2ccccc2)ccc([N+](=O)[O-])c1C=O
InChIInChI=1S/C16H14N2O4/c1-17(2)15-12(16(20)11-6-4-3-5-7-11)8-9-14(18(21)22)13(15)10-19/h3-10H,1-2H3
InChIKeyBXIMQUNCCUKCLR-UHFFFAOYSA-N
XLogP2.70
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.70
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

acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid
CID 174955063
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421
(4-fluoro-2-methyl-5-nitrophenyl)-phenylmethanone
CID 163843120
dihydroxy(oxo)phosphanium;(2-nitrophenyl)-phenylmethanone
CID 174984132
azane;carbamic acid;(2-nitrophenyl)-phenylmethanone
CID 174845274
(2-nitrophenyl)-phenylmethanone;pentanal
CID 174293543
hexanal;(2-nitrophenyl)-phenylmethanone
CID 174285873
(2-nitrophenyl)-phenylmethanone;propan-1-amine
CID 20502317
[2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone
CID 134109032

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-(dimethylamino)-6-nitrobenzaldehyde?
The IUPAC name of 3-benzoyl-2-(dimethylamino)-6-nitrobenzaldehyde (CID 158057003) is 3-benzoyl-2-(dimethylamino)-6-nitrobenzaldehyde.
What is the SMILES notation for 3-benzoyl-2-(dimethylamino)-6-nitrobenzaldehyde?
The canonical SMILES for 3-benzoyl-2-(dimethylamino)-6-nitrobenzaldehyde is CN(C)c1c(C(=O)c2ccccc2)ccc([N+](=O)[O-])c1C=O.
What is the InChIKey of 3-benzoyl-2-(dimethylamino)-6-nitrobenzaldehyde?
The InChIKey is BXIMQUNCCUKCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-17(2)15-12(16(20)11-6-4-3-5-7-11)8-9-14(18(21)22)13(15)10-19/h3-10H,1-2H3.
What are the key properties of 3-benzoyl-2-(dimethylamino)-6-nitrobenzaldehyde?
3-benzoyl-2-(dimethylamino)-6-nitrobenzaldehyde has a molecular weight of 298.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-(dimethylamino)-6-nitrobenzaldehyde is sourced from PubChem (CID 158057003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).