3-methylbutan-2-yl 2-chloro-3-nitrobenzoate

C12H14ClNO4 — CID 112580737

IUPAC3-methylbutan-2-yl 2-chloro-3-nitrobenzoate
SMILESCC(C)C(C)OC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H14ClNO4/c1-7(2)8(3)18-12(15)9-5-4-6-10(11(9)13)14(16)17/h4-8H,1-3H3
InChIKeyKDPFAGMEEWNVPZ-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.45
Rot. Bonds4

About 3-methylbutan-2-yl 2-chloro-3-nitrobenzoate

3-methylbutan-2-yl 2-chloro-3-nitrobenzoate (PubChem CID 112580737) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-methylbutan-2-yl 2-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name3-methylbutan-2-yl 2-chloro-3-nitrobenzoate
PubChem CID112580737
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name3-methylbutan-2-yl 2-chloro-3-nitrobenzoate
SMILESCC(C)C(C)OC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H14ClNO4/c1-7(2)8(3)18-12(15)9-5-4-6-10(11(9)13)14(16)17/h4-8H,1-3H3
InChIKeyKDPFAGMEEWNVPZ-UHFFFAOYSA-N
XLogP3.45
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-nitrobenzoyl bromide
CID 139677086
3-methylbutan-2-yl 3-chloro-4-nitrobenzoate
CID 82786575
3-methoxypropyl 2-chloro-3-nitrobenzoate
CID 112580719
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
hexyl 2-chloro-3-nitrobenzoate
CID 112580730
2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide
CID 114009629
2-propoxyethyl 2-chloro-3-nitrobenzoate
CID 112580715
2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid
CID 114036643
(3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate
CID 115937298
oxan-4-yl 2-chloro-3-nitrobenzoate
CID 112580718
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 112576318
3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid
CID 5116102

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 2-chloro-3-nitrobenzoate?
The IUPAC name of 3-methylbutan-2-yl 2-chloro-3-nitrobenzoate (CID 112580737) is 3-methylbutan-2-yl 2-chloro-3-nitrobenzoate.
What is the SMILES notation for 3-methylbutan-2-yl 2-chloro-3-nitrobenzoate?
The canonical SMILES for 3-methylbutan-2-yl 2-chloro-3-nitrobenzoate is CC(C)C(C)OC(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 3-methylbutan-2-yl 2-chloro-3-nitrobenzoate?
The InChIKey is KDPFAGMEEWNVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-7(2)8(3)18-12(15)9-5-4-6-10(11(9)13)14(16)17/h4-8H,1-3H3.
What are the key properties of 3-methylbutan-2-yl 2-chloro-3-nitrobenzoate?
3-methylbutan-2-yl 2-chloro-3-nitrobenzoate has a molecular weight of 271.70 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 2-chloro-3-nitrobenzoate is sourced from PubChem (CID 112580737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).