3-nitro-4-propoxybenzoyl chloride

C10H10ClNO4 — CID 95732806

IUPAC3-nitro-4-propoxybenzoyl chloride
SMILESCCCOc1ccc(C(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO4/c1-2-5-16-9-4-3-7(10(11)13)6-8(9)12(14)15/h3-4,6H,2,5H2,1H3
InChIKeyXXVAIWCLFHKSBK-UHFFFAOYSA-N
MW243.65 g/mol
LogP2.76
Rot. Bonds5

About 3-nitro-4-propoxybenzoyl chloride

3-nitro-4-propoxybenzoyl chloride (PubChem CID 95732806) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 3-nitro-4-propoxybenzoyl chloride.

Molecular Properties

Compound Name3-nitro-4-propoxybenzoyl chloride
PubChem CID95732806
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name3-nitro-4-propoxybenzoyl chloride
SMILESCCCOc1ccc(C(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO4/c1-2-5-16-9-4-3-7(10(11)13)6-8(9)12(14)15/h3-4,6H,2,5H2,1H3
InChIKeyXXVAIWCLFHKSBK-UHFFFAOYSA-N
XLogP2.76
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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

N,N-dimethyl-3-nitro-4-propoxybenzamide
CID 58723944
3-nitro-4-propan-2-yloxybenzoyl chloride
CID 164518818
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one
CID 82064123
3-nitro-4-propoxybenzaldehyde
CID 28690176
4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
4-(2-nitro-4-propanoylphenoxy)butanoic acid
CID 82064067
3-nitro-4-pentylbenzoyl chloride
CID 21484502
4-(2-aminoethoxy)-3-nitrobenzoic acid
CID 69332360
4-butoxy-N-(3,4-dichlorophenyl)-3-nitrobenzamide
CID 118878011
4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
CID 60960799

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-propoxybenzoyl chloride?
The IUPAC name of 3-nitro-4-propoxybenzoyl chloride (CID 95732806) is 3-nitro-4-propoxybenzoyl chloride.
What is the SMILES notation for 3-nitro-4-propoxybenzoyl chloride?
The canonical SMILES for 3-nitro-4-propoxybenzoyl chloride is CCCOc1ccc(C(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-propoxybenzoyl chloride?
The InChIKey is XXVAIWCLFHKSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-2-5-16-9-4-3-7(10(11)13)6-8(9)12(14)15/h3-4,6H,2,5H2,1H3.
What are the key properties of 3-nitro-4-propoxybenzoyl chloride?
3-nitro-4-propoxybenzoyl chloride has a molecular weight of 243.65 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-propoxybenzoyl chloride is sourced from PubChem (CID 95732806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).