(Z)-[N-(1-carboxyethyl)-4-cyanoanilino]-hydroxyimino-oxidoazanium

C10H10N4O4 — CID 135487453

IUPAC(Z)-[N-(1-carboxyethyl)-4-cyanoanilino]-hydroxyimino-oxidoazanium
SMILESCC(C(=O)O)N(c1ccc(C#N)cc1)/[N+]([O-])=N/O
InChIInChI=1S/C10H10N4O4/c1-7(10(15)16)13(14(18)12-17)9-4-2-8(6-11)3-5-9/h2-5,7,17H,1H3,(H,15,16)/b14-12-
InChIKeyCJWCKLUPPRHDNN-OWBHPGMISA-N
MW250.21 g/mol
LogP1.10
Rot. Bonds4

About (Z)-[N-(1-carboxyethyl)-4-cyanoanilino]-hydroxyimino-oxidoazanium

(Z)-[N-(1-carboxyethyl)-4-cyanoanilino]-hydroxyimino-oxidoazanium (PubChem CID 135487453) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is (Z)-[N-(1-carboxyethyl)-4-cyanoanilino]-hydroxyimino-oxidoazanium.

Molecular Properties

Compound Name(Z)-[N-(1-carboxyethyl)-4-cyanoanilino]-hydroxyimino-oxidoazanium
PubChem CID135487453
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name(Z)-[N-(1-carboxyethyl)-4-cyanoanilino]-hydroxyimino-oxidoazanium
SMILESCC(C(=O)O)N(c1ccc(C#N)cc1)/[N+]([O-])=N/O
InChIInChI=1S/C10H10N4O4/c1-7(10(15)16)13(14(18)12-17)9-4-2-8(6-11)3-5-9/h2-5,7,17H,1H3,(H,15,16)/b14-12-
InChIKeyCJWCKLUPPRHDNN-OWBHPGMISA-N
XLogP1.10
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-[N-(1-carboxyethyl)-4-nitroanilino]-hydroxyimino-oxidoazanium
CID 135446131
2-(4-cyano-N-methylanilino)propanoic acid
CID 62638661
(Z)-[4-cyano-N-(2-formyloxypropan-2-yl)anilino]-hydroxyimino-oxidoazanium
CID 136949931
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
2-amino-3-(4-cyano-N-methylanilino)propanoic acid
CID 65475959
3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 62983203
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
2-(4-cyanophenyl)sulfanylpropanoic acid
CID 43188327
2-[(3-cyanobenzoyl)-methylamino]propanoic acid
CID 62626883
4-[amino(fluoro)amino]benzonitrile;oxalic acid
CID 175316282
2-(4-cyano-N-methylanilino)-2-methylpropanoic acid
CID 62819086
N-tert-butyl-N-(4-cyanophenyl)carbamate
CID 155885638

Frequently Asked Questions

What is the IUPAC name of (Z)-[N-(1-carboxyethyl)-4-cyanoanilino]-hydroxyimino-oxidoazanium?
The IUPAC name of (Z)-[N-(1-carboxyethyl)-4-cyanoanilino]-hydroxyimino-oxidoazanium (CID 135487453) is (Z)-[N-(1-carboxyethyl)-4-cyanoanilino]-hydroxyimino-oxidoazanium.
What is the SMILES notation for (Z)-[N-(1-carboxyethyl)-4-cyanoanilino]-hydroxyimino-oxidoazanium?
The canonical SMILES for (Z)-[N-(1-carboxyethyl)-4-cyanoanilino]-hydroxyimino-oxidoazanium is CC(C(=O)O)N(c1ccc(C#N)cc1)/[N+]([O-])=N/O.
What is the InChIKey of (Z)-[N-(1-carboxyethyl)-4-cyanoanilino]-hydroxyimino-oxidoazanium?
The InChIKey is CJWCKLUPPRHDNN-OWBHPGMISA-N. The full InChI is InChI=1S/C10H10N4O4/c1-7(10(15)16)13(14(18)12-17)9-4-2-8(6-11)3-5-9/h2-5,7,17H,1H3,(H,15,16)/b14-12-.
What are the key properties of (Z)-[N-(1-carboxyethyl)-4-cyanoanilino]-hydroxyimino-oxidoazanium?
(Z)-[N-(1-carboxyethyl)-4-cyanoanilino]-hydroxyimino-oxidoazanium has a molecular weight of 250.21 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[N-(1-carboxyethyl)-4-cyanoanilino]-hydroxyimino-oxidoazanium is sourced from PubChem (CID 135487453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).