2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde

C9H9ClN2O3 — CID 13235809

IUPAC2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde
SMILESCN(C)c1cc(Cl)c(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O3/c1-11(2)8-4-7(10)6(5-13)3-9(8)12(14)15/h3-5H,1-2H3
InChIKeyKQMYMOVULSFXCT-UHFFFAOYSA-N
MW228.64 g/mol
LogP2.13
Rot. Bonds3

About 2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde

2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde (PubChem CID 13235809) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.64 g/mol. Its IUPAC name is 2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde
PubChem CID13235809
Molecular FormulaC9H9ClN2O3
Molecular Weight228.64 g/mol
Exact Mass228.03
IUPAC Name2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde
SMILESCN(C)c1cc(Cl)c(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O3/c1-11(2)8-4-7(10)6(5-13)3-9(8)12(14)15/h3-5H,1-2H3
InChIKeyKQMYMOVULSFXCT-UHFFFAOYSA-N
XLogP2.13
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 52.13
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'}

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Related Compounds

4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 40533171
2-amino-5-chloro-4-nitrobenzaldehyde
CID 11344681
N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline
CID 70528761
(E)-2-(2,5-dichloro-4-nitrophenyl)-N,N-dimethylethenamine
CID 10563333
2-chloro-5-methyl-3-nitrobenzaldehyde
CID 119004407
5-bromo-N,N,4-trimethyl-2-nitroaniline
CID 131143954
4-bromo-5-chloro-2-nitrobenzaldehyde
CID 15366549
5-fluoro-4-iodo-N,N-dimethyl-2-nitroaniline
CID 130557612
2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid
CID 23172113
2-chloro-3-methoxy-4-nitrobenzaldehyde
CID 86697803
4-bromo-2-methyl-5-nitrobenzaldehyde
CID 22931299
2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde
CID 175215295

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde?
The IUPAC name of 2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde (CID 13235809) is 2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde?
The canonical SMILES for 2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde is CN(C)c1cc(Cl)c(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde?
The InChIKey is KQMYMOVULSFXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c1-11(2)8-4-7(10)6(5-13)3-9(8)12(14)15/h3-5H,1-2H3.
What are the key properties of 2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde?
2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde has a molecular weight of 228.64 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde is sourced from PubChem (CID 13235809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).