butan-2-yl 2-chloro-5-nitrobenzoate

C11H12ClNO4 — CID 63841314

IUPACbutan-2-yl 2-chloro-5-nitrobenzoate
SMILESCCC(C)OC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H12ClNO4/c1-3-7(2)17-11(14)9-6-8(13(15)16)4-5-10(9)12/h4-7H,3H2,1-2H3
InChIKeyCCIAVWLKFFNSPY-UHFFFAOYSA-N
MW257.67 g/mol
LogP3.20
Rot. Bonds4

About butan-2-yl 2-chloro-5-nitrobenzoate

butan-2-yl 2-chloro-5-nitrobenzoate (PubChem CID 63841314) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is butan-2-yl 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Namebutan-2-yl 2-chloro-5-nitrobenzoate
PubChem CID63841314
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Namebutan-2-yl 2-chloro-5-nitrobenzoate
SMILESCCC(C)OC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H12ClNO4/c1-3-7(2)17-11(14)9-6-8(13(15)16)4-5-10(9)12/h4-7H,3H2,1-2H3
InChIKeyCCIAVWLKFFNSPY-UHFFFAOYSA-N
XLogP3.20
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 53.20
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-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 9414718
butan-2-yl 4-nitrobenzoate
CID 591695
N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide
CID 4526092
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813597
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631195
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate
CID 46629733
2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid
CID 60828418
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486608
pentan-3-yl 2-amino-5-nitrobenzoate
CID 91727772
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate
CID 46790477

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-chloro-5-nitrobenzoate?
The IUPAC name of butan-2-yl 2-chloro-5-nitrobenzoate (CID 63841314) is butan-2-yl 2-chloro-5-nitrobenzoate.
What is the SMILES notation for butan-2-yl 2-chloro-5-nitrobenzoate?
The canonical SMILES for butan-2-yl 2-chloro-5-nitrobenzoate is CCC(C)OC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of butan-2-yl 2-chloro-5-nitrobenzoate?
The InChIKey is CCIAVWLKFFNSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-3-7(2)17-11(14)9-6-8(13(15)16)4-5-10(9)12/h4-7H,3H2,1-2H3.
What are the key properties of butan-2-yl 2-chloro-5-nitrobenzoate?
butan-2-yl 2-chloro-5-nitrobenzoate has a molecular weight of 257.67 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 63841314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).