3-chloro-6-nitrophthalaldehyde

C8H4ClNO4 — CID 171006758

IUPAC3-chloro-6-nitrophthalaldehyde
SMILESO=Cc1c(Cl)ccc([N+](=O)[O-])c1C=O
InChIInChI=1S/C8H4ClNO4/c9-7-1-2-8(10(13)14)6(4-12)5(7)3-11/h1-4H
InChIKeyHOUUCQQDWLSINI-UHFFFAOYSA-N
MW213.58 g/mol
LogP1.87
Rot. Bonds3

About 3-chloro-6-nitrophthalaldehyde

3-chloro-6-nitrophthalaldehyde (PubChem CID 171006758) has the molecular formula C8H4ClNO4 and a molecular weight of 213.58 g/mol. Its IUPAC name is 3-chloro-6-nitrophthalaldehyde.

Molecular Properties

Compound Name3-chloro-6-nitrophthalaldehyde
PubChem CID171006758
Molecular FormulaC8H4ClNO4
Molecular Weight213.58 g/mol
Exact Mass212.98
IUPAC Name3-chloro-6-nitrophthalaldehyde
SMILESO=Cc1c(Cl)ccc([N+](=O)[O-])c1C=O
InChIInChI=1S/C8H4ClNO4/c9-7-1-2-8(10(13)14)6(4-12)5(7)3-11/h1-4H
InChIKeyHOUUCQQDWLSINI-UHFFFAOYSA-N
XLogP1.87
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.58
LogP ≤ 51.87
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

6-chloro-2-methyl-3-nitrobenzaldehyde
CID 130848770
3-chloro-2-methyl-6-nitrobenzaldehyde
CID 130966517
2-chloro-3-hydroxy-6-nitrobenzaldehyde
CID 13147354
2-chloro-6-methyl-3-nitrobenzaldehyde
CID 119014184
CID 58762875
CID 58762875
2,6-dichloro-3-nitrobenzaldehyde;2,6-dichloro-3-nitrobenzonitrile;N-[(2,6-dichloro-3-nitrophenyl)methylidene]hydroxylamine;methane
CID 159730702
2-(6-chloro-2,3-dinitrophenyl)acetaldehyde
CID 54324758
1,2-dichloro-3-ethyl-4-nitrobenzene
CID 66639996
2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde
CID 171005098
2-[(E)-(6-chloro-2,3-dinitrophenyl)methylideneamino]-1-hydroxyguanidine
CID 10277141
6-hydroxy-2-iodo-3-nitrobenzaldehyde
CID 19069473
6-fluoro-3-nitro-2-phosphanylbenzaldehyde
CID 164593338

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-nitrophthalaldehyde?
The IUPAC name of 3-chloro-6-nitrophthalaldehyde (CID 171006758) is 3-chloro-6-nitrophthalaldehyde.
What is the SMILES notation for 3-chloro-6-nitrophthalaldehyde?
The canonical SMILES for 3-chloro-6-nitrophthalaldehyde is O=Cc1c(Cl)ccc([N+](=O)[O-])c1C=O.
What is the InChIKey of 3-chloro-6-nitrophthalaldehyde?
The InChIKey is HOUUCQQDWLSINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO4/c9-7-1-2-8(10(13)14)6(4-12)5(7)3-11/h1-4H.
What are the key properties of 3-chloro-6-nitrophthalaldehyde?
3-chloro-6-nitrophthalaldehyde has a molecular weight of 213.58 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-nitrophthalaldehyde is sourced from PubChem (CID 171006758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).