5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid

C11H10BrNO4 — CID 169476355

IUPAC5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid
SMILESCc1c(C(=O)O)cc(C=CCBr)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrNO4/c1-7-9(11(14)15)5-8(3-2-4-12)6-10(7)13(16)17/h2-3,5-6H,4H2,1H3,(H,14,15)
InChIKeyTTYVTPGVOYIUQG-UHFFFAOYSA-N
MW300.11 g/mol
LogP3.01
Rot. Bonds4

About 5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid

5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid (PubChem CID 169476355) has the molecular formula C11H10BrNO4 and a molecular weight of 300.11 g/mol. Its IUPAC name is 5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid
PubChem CID169476355
Molecular FormulaC11H10BrNO4
Molecular Weight300.11 g/mol
Exact Mass298.98
IUPAC Name5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid
SMILESCc1c(C(=O)O)cc(C=CCBr)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrNO4/c1-7-9(11(14)15)5-8(3-2-4-12)6-10(7)13(16)17/h2-3,5-6H,4H2,1H3,(H,14,15)
InChIKeyTTYVTPGVOYIUQG-UHFFFAOYSA-N
XLogP3.01
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 53.01
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'}

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Related Compounds

2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479257
2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid
CID 169459884
2-methyl-3-nitro-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472546
4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid
CID 170484510
methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate
CID 170477519
methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate
CID 169468477
4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid
CID 169476351
2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid
CID 169476312
methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate
CID 169476319
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate
CID 170495022
5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid
CID 170481002

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid?
The IUPAC name of 5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid (CID 169476355) is 5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid.
What is the SMILES notation for 5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid?
The canonical SMILES for 5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid is Cc1c(C(=O)O)cc(C=CCBr)cc1[N+](=O)[O-].
What is the InChIKey of 5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid?
The InChIKey is TTYVTPGVOYIUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4/c1-7-9(11(14)15)5-8(3-2-4-12)6-10(7)13(16)17/h2-3,5-6H,4H2,1H3,(H,14,15).
What are the key properties of 5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid?
5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid has a molecular weight of 300.11 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid is sourced from PubChem (CID 169476355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).