(E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid

C14H16N2O5 — CID 120692860

IUPAC(E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cccc(C)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H16N2O5/c1-3-4-8-11(14(18)19)15-13(17)10-7-5-6-9(2)12(10)16(20)21/h3-7,11H,8H2,1-2H3,(H,15,17)(H,18,19)/b4-3+
InChIKeyKMOLIJODTVFOKU-ONEGZZNKSA-N
MW292.29 g/mol
LogP2.05
Rot. Bonds6

About (E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid

(E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid (PubChem CID 120692860) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid
PubChem CID120692860
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cccc(C)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H16N2O5/c1-3-4-8-11(14(18)19)15-13(17)10-7-5-6-9(2)12(10)16(20)21/h3-7,11H,8H2,1-2H3,(H,15,17)(H,18,19)/b4-3+
InChIKeyKMOLIJODTVFOKU-ONEGZZNKSA-N
XLogP2.05
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
CID 103804465
3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
CID 65220242
N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772
N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide
CID 61118874
(E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid
CID 120693611
3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
CID 113245297
N-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide
CID 80696935
3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067020

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid (CID 120692860) is (E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cccc(C)c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid?
The InChIKey is KMOLIJODTVFOKU-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-3-4-8-11(14(18)19)15-13(17)10-7-5-6-9(2)12(10)16(20)21/h3-7,11H,8H2,1-2H3,(H,15,17)(H,18,19)/b4-3+.
What are the key properties of (E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid?
(E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid has a molecular weight of 292.29 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120692860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).