3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C12H9N7O3 — CID 169343338

IUPAC3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H9N7O3/c1-7(20)10-4-9(19(21)22)2-3-11(10)14-6-8(5-13)12-15-17-18-16-12/h2-4,6,14H,1H3,(H,15,16,17,18)
InChIKeyLNJPXGCILXPSOK-UHFFFAOYSA-N
MW299.25 g/mol
LogP1.29
Rot. Bonds5

About 3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343338) has the molecular formula C12H9N7O3 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343338
Molecular FormulaC12H9N7O3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H9N7O3/c1-7(20)10-4-9(19(21)22)2-3-11(10)14-6-8(5-13)12-15-17-18-16-12/h2-4,6,14H,1H3,(H,15,16,17,18)
InChIKeyLNJPXGCILXPSOK-UHFFFAOYSA-N
XLogP1.29
TPSA150.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346754
3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342691
3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342726
3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342160
3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342413
3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344989
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
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid
CID 169342609
3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345760
methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate
CID 169347005
3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345976
3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342345

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343338) is 3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CC(=O)c1cc([N+](=O)[O-])ccc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is LNJPXGCILXPSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N7O3/c1-7(20)10-4-9(19(21)22)2-3-11(10)14-6-8(5-13)12-15-17-18-16-12/h2-4,6,14H,1H3,(H,15,16,17,18).
What are the key properties of 3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 299.25 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).