(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid

C16H21N3O5 — CID 67838838

IUPAC(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid
SMILESC/C=C/C(=O)C(CCC(N)C(=O)O)Nc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O5/c1-3-4-15(20)12(7-6-11(17)16(21)22)18-13-9-10(2)5-8-14(13)19(23)24/h3-5,8-9,11-12,18H,6-7,17H2,1-2H3,(H,21,22)/b4-3+
InChIKeyOGRLXEZPOXHYHU-ONEGZZNKSA-N
MW335.36 g/mol
LogP2.02
Rot. Bonds9

About (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid

(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid (PubChem CID 67838838) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid
PubChem CID67838838
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid
SMILESC/C=C/C(=O)C(CCC(N)C(=O)O)Nc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O5/c1-3-4-15(20)12(7-6-11(17)16(21)22)18-13-9-10(2)5-8-14(13)19(23)24/h3-5,8-9,11-12,18H,6-7,17H2,1-2H3,(H,21,22)/b4-3+
InChIKeyOGRLXEZPOXHYHU-ONEGZZNKSA-N
XLogP2.02
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid
CID 67838178
2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid
CID 67838453
2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid
CID 67838462
(2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid
CID 10491077
(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
tert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate
CID 56984519
2-amino-N-(5-methyl-2-nitrophenyl)butanamide
CID 112557726
(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
CID 97327394
ethyl 3-(5-methyl-2-nitroanilino)butanoate
CID 133363378
2-(5-fluoro-2-nitroanilino)pentanoic acid
CID 62373870
3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
CID 112557865
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid?
The IUPAC name of (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid (CID 67838838) is (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid.
What is the SMILES notation for (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid?
The canonical SMILES for (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid is C/C=C/C(=O)C(CCC(N)C(=O)O)Nc1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid?
The InChIKey is OGRLXEZPOXHYHU-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-3-4-15(20)12(7-6-11(17)16(21)22)18-13-9-10(2)5-8-14(13)19(23)24/h3-5,8-9,11-12,18H,6-7,17H2,1-2H3,(H,21,22)/b4-3+.
What are the key properties of (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid?
(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid has a molecular weight of 335.36 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid is sourced from PubChem (CID 67838838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).