(Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid

C14H18BrNO2 — CID 118279651

IUPAC(Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid
SMILESCC(C)CC/C(=C/C(=O)O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO2/c1-10(2)3-6-13(9-14(17)18)16-12-7-4-11(15)5-8-12/h4-5,7-10,16H,3,6H2,1-2H3,(H,17,18)/b13-9-
InChIKeyBHRUJXPNWINVAM-LCYFTJDESA-N
MW312.21 g/mol
LogP4.27
Rot. Bonds6

About (Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid

(Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid (PubChem CID 118279651) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid
PubChem CID118279651
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid
SMILESCC(C)CC/C(=C/C(=O)O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO2/c1-10(2)3-6-13(9-14(17)18)16-12-7-4-11(15)5-8-12/h4-5,7-10,16H,3,6H2,1-2H3,(H,17,18)/b13-9-
InChIKeyBHRUJXPNWINVAM-LCYFTJDESA-N
XLogP4.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N'-(4-bromophenyl)-N-(3-methylbutyl)propanediamide
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5-amino-N-(4-bromophenyl)hexanamide
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5-(4-bromoanilino)hexanoic acid
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CID 82846118
N-(4-bromophenyl)-2-[3-methylbutyl(methylsulfonyl)amino]acetamide
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2-(4-bromoanilino)-2,5-dimethylhexanoic acid
CID 60994545
4-(4-bromoanilino)-4-oxobutanoic acid
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid?
The IUPAC name of (Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid (CID 118279651) is (Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid?
The canonical SMILES for (Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid is CC(C)CC/C(=C/C(=O)O)Nc1ccc(Br)cc1.
What is the InChIKey of (Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid?
The InChIKey is BHRUJXPNWINVAM-LCYFTJDESA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10(2)3-6-13(9-14(17)18)16-12-7-4-11(15)5-8-12/h4-5,7-10,16H,3,6H2,1-2H3,(H,17,18)/b13-9-.
What are the key properties of (Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid?
(Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid has a molecular weight of 312.21 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid is sourced from PubChem (CID 118279651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).