5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid

C12H10ClNO4 — CID 170468632

IUPAC5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid
SMILESCc1c(C(=O)O)cc(C#CCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClNO4/c1-8-10(12(15)16)6-9(4-2-3-5-13)7-11(8)14(17)18/h6-7H,3,5H2,1H3,(H,15,16)
InChIKeyOGLJMPWCMVRDOD-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.58
Rot. Bonds3

About 5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid

5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid (PubChem CID 170468632) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is 5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid
PubChem CID170468632
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid
SMILESCc1c(C(=O)O)cc(C#CCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClNO4/c1-8-10(12(15)16)6-9(4-2-3-5-13)7-11(8)14(17)18/h6-7H,3,5H2,1H3,(H,15,16)
InChIKeyOGLJMPWCMVRDOD-UHFFFAOYSA-N
XLogP2.58
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline
CID 170468327
2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463477
2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid
CID 170467973
4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene
CID 170468145
5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid
CID 170466974
1-(4-chlorobut-1-ynyl)-3-methoxy-5-nitrobenzene
CID 170468394
5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene
CID 170468380
2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid
CID 169459884
3-(4-chlorobut-1-ynyl)-4-nitroaniline
CID 170468082
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
CID 170473664
5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid
CID 169476355

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid?
The IUPAC name of 5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid (CID 170468632) is 5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid.
What is the SMILES notation for 5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid?
The canonical SMILES for 5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid is Cc1c(C(=O)O)cc(C#CCCCl)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid?
The InChIKey is OGLJMPWCMVRDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-8-10(12(15)16)6-9(4-2-3-5-13)7-11(8)14(17)18/h6-7H,3,5H2,1H3,(H,15,16).
What are the key properties of 5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid?
5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid has a molecular weight of 267.67 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid is sourced from PubChem (CID 170468632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).