3-nitro-4-pentylbenzoyl chloride

C12H14ClNO3 — CID 21484502

IUPAC3-nitro-4-pentylbenzoyl chloride
SMILESCCCCCc1ccc(C(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClNO3/c1-2-3-4-5-9-6-7-10(12(13)15)8-11(9)14(16)17/h6-8H,2-5H2,1H3
InChIKeyKVDTZGHQLMVNGW-UHFFFAOYSA-N
MW255.70 g/mol
LogP3.71
Rot. Bonds6

About 3-nitro-4-pentylbenzoyl chloride

3-nitro-4-pentylbenzoyl chloride (PubChem CID 21484502) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 3-nitro-4-pentylbenzoyl chloride.

Molecular Properties

Compound Name3-nitro-4-pentylbenzoyl chloride
PubChem CID21484502
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name3-nitro-4-pentylbenzoyl chloride
SMILESCCCCCc1ccc(C(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClNO3/c1-2-3-4-5-9-6-7-10(12(13)15)8-11(9)14(16)17/h6-8H,2-5H2,1H3
InChIKeyKVDTZGHQLMVNGW-UHFFFAOYSA-N
XLogP3.71
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

3-nitro-4-pentylbenzoic acid
CID 70306199
4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195
3-nitro-4-propoxybenzoyl chloride
CID 95732806
N-(4-butyl-3-nitrophenyl)acetamide
CID 71393805
4-ethyl-3-nitrobenzamide
CID 57169483
4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride
CID 54457056
4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one
CID 94271537
2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one
CID 82044523
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
4-butyl-2-chloro-5-nitrophenol
CID 174519541
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
3-nitro-4-propan-2-yloxybenzoyl chloride
CID 164518818

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-pentylbenzoyl chloride?
The IUPAC name of 3-nitro-4-pentylbenzoyl chloride (CID 21484502) is 3-nitro-4-pentylbenzoyl chloride.
What is the SMILES notation for 3-nitro-4-pentylbenzoyl chloride?
The canonical SMILES for 3-nitro-4-pentylbenzoyl chloride is CCCCCc1ccc(C(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-pentylbenzoyl chloride?
The InChIKey is KVDTZGHQLMVNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-2-3-4-5-9-6-7-10(12(13)15)8-11(9)14(16)17/h6-8H,2-5H2,1H3.
What are the key properties of 3-nitro-4-pentylbenzoyl chloride?
3-nitro-4-pentylbenzoyl chloride has a molecular weight of 255.70 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-pentylbenzoyl chloride is sourced from PubChem (CID 21484502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).