3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H9N7O2 — CID 169342160

IUPAC3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1c(NC=C(C#N)c2nn[nH]n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H9N7O2/c1-7-9(3-2-4-10(7)18(19)20)13-6-8(5-12)11-14-16-17-15-11/h2-4,6,13H,1H3,(H,14,15,16,17)
InChIKeyZWCOFXPEMHBANF-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.39
Rot. Bonds4

About 3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342160) has the molecular formula C11H9N7O2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342160
Molecular FormulaC11H9N7O2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1c(NC=C(C#N)c2nn[nH]n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H9N7O2/c1-7-9(3-2-4-10(7)18(19)20)13-6-8(5-12)11-14-16-17-15-11/h2-4,6,13H,1H3,(H,14,15,16,17)
InChIKeyZWCOFXPEMHBANF-UHFFFAOYSA-N
XLogP1.39
TPSA133.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345165
methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate
CID 169347005
3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344989
3-(3-bromo-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342452
3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342413
3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343643
3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345760
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343338
3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346754
3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345976
3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342279

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342160) is 3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1c(NC=C(C#N)c2nn[nH]n2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ZWCOFXPEMHBANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N7O2/c1-7-9(3-2-4-10(7)18(19)20)13-6-8(5-12)11-14-16-17-15-11/h2-4,6,13H,1H3,(H,14,15,16,17).
What are the key properties of 3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 271.24 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).