3-nitro-4-propan-2-yloxybenzoyl chloride

C10H10ClNO4 — CID 164518818

IUPAC3-nitro-4-propan-2-yloxybenzoyl chloride
SMILESCC(C)Oc1ccc(C(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO4/c1-6(2)16-9-4-3-7(10(11)13)5-8(9)12(14)15/h3-6H,1-2H3
InChIKeyUDHTXOMWTJGPNP-UHFFFAOYSA-N
MW243.65 g/mol
LogP2.76
Rot. Bonds4

About 3-nitro-4-propan-2-yloxybenzoyl chloride

3-nitro-4-propan-2-yloxybenzoyl chloride (PubChem CID 164518818) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 3-nitro-4-propan-2-yloxybenzoyl chloride.

Molecular Properties

Compound Name3-nitro-4-propan-2-yloxybenzoyl chloride
PubChem CID164518818
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name3-nitro-4-propan-2-yloxybenzoyl chloride
SMILESCC(C)Oc1ccc(C(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO4/c1-6(2)16-9-4-3-7(10(11)13)5-8(9)12(14)15/h3-6H,1-2H3
InChIKeyUDHTXOMWTJGPNP-UHFFFAOYSA-N
XLogP2.76
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone
CID 118247634
3-nitro-4-propoxybenzoyl chloride
CID 95732806
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
3-nitro-4-(3-oxobutan-2-yloxy)benzamide
CID 62034378
1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one
CID 118238787
4-(bromomethyl)-2-nitro-1-propan-2-yloxybenzene
CID 43141644
4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid
CID 43216805
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
4-ethoxy-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-3-nitrobenzohydrazide
CID 9392138
(2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one
CID 7990738
4-ethenyl-3-propan-2-yloxybenzoyl chloride
CID 87786488
3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 43216807

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-propan-2-yloxybenzoyl chloride?
The IUPAC name of 3-nitro-4-propan-2-yloxybenzoyl chloride (CID 164518818) is 3-nitro-4-propan-2-yloxybenzoyl chloride.
What is the SMILES notation for 3-nitro-4-propan-2-yloxybenzoyl chloride?
The canonical SMILES for 3-nitro-4-propan-2-yloxybenzoyl chloride is CC(C)Oc1ccc(C(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-propan-2-yloxybenzoyl chloride?
The InChIKey is UDHTXOMWTJGPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-6(2)16-9-4-3-7(10(11)13)5-8(9)12(14)15/h3-6H,1-2H3.
What are the key properties of 3-nitro-4-propan-2-yloxybenzoyl chloride?
3-nitro-4-propan-2-yloxybenzoyl chloride has a molecular weight of 243.65 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-propan-2-yloxybenzoyl chloride is sourced from PubChem (CID 164518818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).