methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate

C12H9N7O4 — CID 169347005

IUPACmethyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate
SMILESCOC(=O)c1c(NC=C(C#N)c2nn[nH]n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H9N7O4/c1-23-12(20)10-8(3-2-4-9(10)19(21)22)14-6-7(5-13)11-15-17-18-16-11/h2-4,6,14H,1H3,(H,15,16,17,18)
InChIKeyUAHFMADQCMJFQM-UHFFFAOYSA-N
MW315.25 g/mol
LogP0.87
Rot. Bonds5

About methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate

methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate (PubChem CID 169347005) has the molecular formula C12H9N7O4 and a molecular weight of 315.25 g/mol. Its IUPAC name is methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate
PubChem CID169347005
Molecular FormulaC12H9N7O4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Namemethyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate
SMILESCOC(=O)c1c(NC=C(C#N)c2nn[nH]n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H9N7O4/c1-23-12(20)10-8(3-2-4-9(10)19(21)22)14-6-7(5-13)11-15-17-18-16-11/h2-4,6,14H,1H3,(H,15,16,17,18)
InChIKeyUAHFMADQCMJFQM-UHFFFAOYSA-N
XLogP0.87
TPSA159.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342160
3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345165
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate
CID 169343746
3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342413
3-(3-bromo-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342452
3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346754
3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344989
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345760
3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343338
3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343643
3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346240

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate?
The IUPAC name of methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate (CID 169347005) is methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate.
What is the SMILES notation for methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate?
The canonical SMILES for methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate is COC(=O)c1c(NC=C(C#N)c2nn[nH]n2)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate?
The InChIKey is UAHFMADQCMJFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N7O4/c1-23-12(20)10-8(3-2-4-9(10)19(21)22)14-6-7(5-13)11-15-17-18-16-11/h2-4,6,14H,1H3,(H,15,16,17,18).
What are the key properties of methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate?
methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate has a molecular weight of 315.25 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate is sourced from PubChem (CID 169347005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).