2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde

C14H10ClNO3 — CID 88507097

IUPAC2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde
SMILESO=Cc1ccccc1-c1ccc([N+](=O)[O-])c(CCl)c1
InChIInChI=1S/C14H10ClNO3/c15-8-12-7-10(5-6-14(12)16(18)19)13-4-2-1-3-11(13)9-17/h1-7,9H,8H2
InChIKeySNERUCNLIJINPM-UHFFFAOYSA-N
MW275.69 g/mol
LogP3.81
Rot. Bonds4

About 2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde

2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde (PubChem CID 88507097) has the molecular formula C14H10ClNO3 and a molecular weight of 275.69 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde.

Molecular Properties

Compound Name2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde
PubChem CID88507097
Molecular FormulaC14H10ClNO3
Molecular Weight275.69 g/mol
Exact Mass275.03
IUPAC Name2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde
SMILESO=Cc1ccccc1-c1ccc([N+](=O)[O-])c(CCl)c1
InChIInChI=1S/C14H10ClNO3/c15-8-12-7-10(5-6-14(12)16(18)19)13-4-2-1-3-11(13)9-17/h1-7,9H,8H2
InChIKeySNERUCNLIJINPM-UHFFFAOYSA-N
XLogP3.81
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-formylphenyl)-2-nitrobenzoic acid
CID 53225128
2-(5-chloro-2-nitrophenyl)benzaldehyde
CID 3014581
4-[2-(chloromethyl)phenyl]-1-[4-[2-(chloromethyl)phenyl]phenyl]-2-nitrobenzene
CID 141453869
3-(chloromethyl)-4-nitrophenol
CID 15065078
sodium 2-nitrobenzaldehyde
CID 23669302
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108
3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline
CID 114057815
ethane;2-nitrobenzaldehyde
CID 91029364
2-(3-chloro-4-methylphenyl)benzaldehyde
CID 115504091
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde
CID 86153224
2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde
CID 139661430

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde?
The IUPAC name of 2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde (CID 88507097) is 2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde.
What is the SMILES notation for 2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde?
The canonical SMILES for 2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde is O=Cc1ccccc1-c1ccc([N+](=O)[O-])c(CCl)c1.
What is the InChIKey of 2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde?
The InChIKey is SNERUCNLIJINPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3/c15-8-12-7-10(5-6-14(12)16(18)19)13-4-2-1-3-11(13)9-17/h1-7,9H,8H2.
What are the key properties of 2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde?
2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde has a molecular weight of 275.69 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde is sourced from PubChem (CID 88507097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).