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

C12H11N7O2 — CID 169346343

IUPACmethyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C12H11N7O2/c1-21-12(20)15-10-4-2-9(3-5-10)14-7-8(6-13)11-16-18-19-17-11/h2-5,7,14H,1H3,(H,15,20)(H,16,17,18,19)
InChIKeyCFWIIZZEMNIJQH-UHFFFAOYSA-N
MW285.27 g/mol
LogP1.35
Rot. Bonds4

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

methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate (PubChem CID 169346343) has the molecular formula C12H11N7O2 and a molecular weight of 285.27 g/mol. Its IUPAC name is methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
PubChem CID169346343
Molecular FormulaC12H11N7O2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Namemethyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C12H11N7O2/c1-21-12(20)15-10-4-2-9(3-5-10)14-7-8(6-13)11-16-18-19-17-11/h2-5,7,14H,1H3,(H,15,20)(H,16,17,18,19)
InChIKeyCFWIIZZEMNIJQH-UHFFFAOYSA-N
XLogP1.35
TPSA128.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342388
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
CID 169346788
3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346246
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate
CID 169344638
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate
CID 169342769
3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342652
N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide
CID 169344492

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate (CID 169346343) is methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate is COC(=O)Nc1ccc(NC=C(C#N)c2nn[nH]n2)cc1.
What is the InChIKey of methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate?
The InChIKey is CFWIIZZEMNIJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O2/c1-21-12(20)15-10-4-2-9(3-5-10)14-7-8(6-13)11-16-18-19-17-11/h2-5,7,14H,1H3,(H,15,20)(H,16,17,18,19).
What are the key properties of methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate?
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate has a molecular weight of 285.27 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate is sourced from PubChem (CID 169346343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).