3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C14H9N7O2 — CID 169345165

IUPAC3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc2c([N+](=O)[O-])cccc12)c1nn[nH]n1
InChIInChI=1S/C14H9N7O2/c15-7-9(14-17-19-20-18-14)8-16-12-5-1-4-11-10(12)3-2-6-13(11)21(22)23/h1-6,8,16H,(H,17,18,19,20)
InChIKeyQDCPNECQQAPEBJ-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.24
Rot. Bonds4

About 3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345165) has the molecular formula C14H9N7O2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345165
Molecular FormulaC14H9N7O2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Name3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc2c([N+](=O)[O-])cccc12)c1nn[nH]n1
InChIInChI=1S/C14H9N7O2/c15-7-9(14-17-19-20-18-14)8-16-12-5-1-4-11-10(12)3-2-6-13(11)21(22)23/h1-6,8,16H,(H,17,18,19,20)
InChIKeyQDCPNECQQAPEBJ-UHFFFAOYSA-N
XLogP2.24
TPSA133.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.24
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-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342160
methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate
CID 169347005
3-(3-bromo-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342452
3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345760
3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345976
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
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342345
3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343643
3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345215

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345165) is 3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cccc2c([N+](=O)[O-])cccc12)c1nn[nH]n1.
What is the InChIKey of 3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is QDCPNECQQAPEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N7O2/c15-7-9(14-17-19-20-18-14)8-16-12-5-1-4-11-10(12)3-2-6-13(11)21(22)23/h1-6,8,16H,(H,17,18,19,20).
What are the key properties of 3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 307.27 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).