3-formyl-5-methoxy-2-nitrobenzoyl chloride

C9H6ClNO5 — CID 171023119

IUPAC3-formyl-5-methoxy-2-nitrobenzoyl chloride
SMILESCOc1cc(C=O)c([N+](=O)[O-])c(C(=O)Cl)c1
InChIInChI=1S/C9H6ClNO5/c1-16-6-2-5(4-12)8(11(14)15)7(3-6)9(10)13/h2-4H,1H3
InChIKeyHCVRWXHEWHUZRD-UHFFFAOYSA-N
MW243.60 g/mol
LogP1.79
Rot. Bonds4

About 3-formyl-5-methoxy-2-nitrobenzoyl chloride

3-formyl-5-methoxy-2-nitrobenzoyl chloride (PubChem CID 171023119) has the molecular formula C9H6ClNO5 and a molecular weight of 243.60 g/mol. Its IUPAC name is 3-formyl-5-methoxy-2-nitrobenzoyl chloride.

Molecular Properties

Compound Name3-formyl-5-methoxy-2-nitrobenzoyl chloride
PubChem CID171023119
Molecular FormulaC9H6ClNO5
Molecular Weight243.60 g/mol
Exact Mass242.99
IUPAC Name3-formyl-5-methoxy-2-nitrobenzoyl chloride
SMILESCOc1cc(C=O)c([N+](=O)[O-])c(C(=O)Cl)c1
InChIInChI=1S/C9H6ClNO5/c1-16-6-2-5(4-12)8(11(14)15)7(3-6)9(10)13/h2-4H,1H3
InChIKeyHCVRWXHEWHUZRD-UHFFFAOYSA-N
XLogP1.79
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.60
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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

ethyl 3-formyl-5-methoxy-2-nitrobenzoate
CID 171025047
3,5-dimethoxy-2-nitrobenzoyl chloride
CID 14604499
N-(3-formyl-5-methoxy-2-nitrophenyl)acetamide
CID 141315370
methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate
CID 171024296
2-formyl-5-methoxy-4-nitrobenzoyl chloride
CID 171023304
5-methoxy-3-nitro-2-sulfanylbenzaldehyde
CID 139830624
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride
CID 22046727
2-acetyl-4-methoxy-6-nitrobenzaldehyde
CID 171022621
2-formyl-4-methyl-5-nitrobenzoyl chloride
CID 171013344
4-cyano-3-methoxy-2-nitrobenzoyl chloride
CID 171027100
3,4,5-trimethoxy-2-nitrobenzaldehyde
CID 18697918

Frequently Asked Questions

What is the IUPAC name of 3-formyl-5-methoxy-2-nitrobenzoyl chloride?
The IUPAC name of 3-formyl-5-methoxy-2-nitrobenzoyl chloride (CID 171023119) is 3-formyl-5-methoxy-2-nitrobenzoyl chloride.
What is the SMILES notation for 3-formyl-5-methoxy-2-nitrobenzoyl chloride?
The canonical SMILES for 3-formyl-5-methoxy-2-nitrobenzoyl chloride is COc1cc(C=O)c([N+](=O)[O-])c(C(=O)Cl)c1.
What is the InChIKey of 3-formyl-5-methoxy-2-nitrobenzoyl chloride?
The InChIKey is HCVRWXHEWHUZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO5/c1-16-6-2-5(4-12)8(11(14)15)7(3-6)9(10)13/h2-4H,1H3.
What are the key properties of 3-formyl-5-methoxy-2-nitrobenzoyl chloride?
3-formyl-5-methoxy-2-nitrobenzoyl chloride has a molecular weight of 243.60 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-5-methoxy-2-nitrobenzoyl chloride is sourced from PubChem (CID 171023119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).