2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid

C15H14N6O4 — CID 169346515

IUPAC2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid
SMILESN#CC(=CNc1ccc(CC(CC(=O)O)C(=O)O)cc1)c1nn[nH]n1
InChIInChI=1S/C15H14N6O4/c16-7-11(14-18-20-21-19-14)8-17-12-3-1-9(2-4-12)5-10(15(24)25)6-13(22)23/h1-4,8,10,17H,5-6H2,(H,22,23)(H,24,25)(H,18,19,20,21)
InChIKeyXQRCQJHMBOPPNP-UHFFFAOYSA-N
MW342.32 g/mol
LogP0.89
Rot. Bonds8

About 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid

2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid (PubChem CID 169346515) has the molecular formula C15H14N6O4 and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid
PubChem CID169346515
Molecular FormulaC15H14N6O4
Molecular Weight342.32 g/mol
Exact Mass342.11
IUPAC Name2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid
SMILESN#CC(=CNc1ccc(CC(CC(=O)O)C(=O)O)cc1)c1nn[nH]n1
InChIInChI=1S/C15H14N6O4/c16-7-11(14-18-20-21-19-14)8-17-12-3-1-9(2-4-12)5-10(15(24)25)6-13(22)23/h1-4,8,10,17H,5-6H2,(H,22,23)(H,24,25)(H,18,19,20,21)
InChIKeyXQRCQJHMBOPPNP-UHFFFAOYSA-N
XLogP0.89
TPSA164.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344609
3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346246
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid
CID 169345615
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342379
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide
CID 169344558
N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide
CID 169345296
3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342652
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid?
The IUPAC name of 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid (CID 169346515) is 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid.
What is the SMILES notation for 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid?
The canonical SMILES for 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid is N#CC(=CNc1ccc(CC(CC(=O)O)C(=O)O)cc1)c1nn[nH]n1.
What is the InChIKey of 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid?
The InChIKey is XQRCQJHMBOPPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O4/c16-7-11(14-18-20-21-19-14)8-17-12-3-1-9(2-4-12)5-10(15(24)25)6-13(22)23/h1-4,8,10,17H,5-6H2,(H,22,23)(H,24,25)(H,18,19,20,21).
What are the key properties of 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid?
2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid has a molecular weight of 342.32 g/mol, XLogP of 0.89, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid is sourced from PubChem (CID 169346515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).