2-chloro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone

C11H12ClNO4 — CID 118247628

IUPAC2-chloro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(C(=O)CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO4/c1-7(2)17-11-4-3-8(10(14)6-12)5-9(11)13(15)16/h3-5,7H,6H2,1-2H3
InChIKeyMBJOLORFUQIBTK-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.80
Rot. Bonds5

About 2-chloro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone

2-chloro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone (PubChem CID 118247628) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 2-chloro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone
PubChem CID118247628
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name2-chloro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(C(=O)CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO4/c1-7(2)17-11-4-3-8(10(14)6-12)5-9(11)13(15)16/h3-5,7H,6H2,1-2H3
InChIKeyMBJOLORFUQIBTK-UHFFFAOYSA-N
XLogP2.80
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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

Benzamide, 4-methoxy-3-nitro-
CID 82603
(3-Chlorophenyl)(4-methoxy-3-nitrophenyl)methanone
CID 736109
4-(4-Chlorophenoxy)-3-nitrobenzamide
CID 2743476
4-Ethoxy-3-nitrobenzoic acid
CID 679478
4-Methoxy-3-nitrobenzaldehyde
CID 700608
1-[4-Methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone
CID 2500369
1-(4-Methoxy-3-nitrophenyl)ethanone
CID 80470
Methyl 4-methoxy-3-nitrobenzoate
CID 602104
2-Bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
CID 11089410
Methyl 4-benzyloxy-3-nitrobenzoate
CID 289857
4-Methoxy-3-nitrophenyl phenyl ketone
CID 3600181
1,2-Bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 2-chloro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone (CID 118247628) is 2-chloro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 2-chloro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone is CC(C)Oc1ccc(C(=O)CCl)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone?
The InChIKey is MBJOLORFUQIBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-7(2)17-11-4-3-8(10(14)6-12)5-9(11)13(15)16/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-chloro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone?
2-chloro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone has a molecular weight of 257.67 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 118247628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).