2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile

C14H9N5O2 — CID 23939170

IUPAC2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile
SMILESCC(=C(C#N)C(N)=C(C#N)C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9N5O2/c1-9(10-3-2-4-12(5-10)19(20)21)13(8-17)14(18)11(6-15)7-16/h2-5H,18H2,1H3
InChIKeyQZAVIRWHNVNJFS-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.15
Rot. Bonds3

About 2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile

2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 23939170) has the molecular formula C14H9N5O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID23939170
Molecular FormulaC14H9N5O2
Molecular Weight279.26 g/mol
Exact Mass279.08
IUPAC Name2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile
SMILESCC(=C(C#N)C(N)=C(C#N)C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9N5O2/c1-9(10-3-2-4-12(5-10)19(20)21)13(8-17)14(18)11(6-15)7-16/h2-5H,18H2,1H3
InChIKeyQZAVIRWHNVNJFS-UHFFFAOYSA-N
XLogP2.15
TPSA140.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-hydrazinyl-1-(3-nitrophenyl)prop-1-en-1-amine
CID 165401758
1-(3-nitrophenyl)ethenol
CID 12600881
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
(3-amino-2-cyanobut-2-enimidoyl)-(3-nitrophenyl)azanium
CID 163794999
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
N'-bromo-3-nitrobenzenecarboximidamide
CID 134988255
N'-amino-3-nitrobenzenecarboximidamide;hydrochloride
CID 87664105
(E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal
CID 91998721
prop-1-en-2-yl 3-nitrobenzoate
CID 11413099
(Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile
CID 2393525
ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate
CID 70599664

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of 2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile (CID 23939170) is 2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile is CC(=C(C#N)C(N)=C(C#N)C#N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is QZAVIRWHNVNJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O2/c1-9(10-3-2-4-12(5-10)19(20)21)13(8-17)14(18)11(6-15)7-16/h2-5H,18H2,1H3.
What are the key properties of 2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile?
2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 279.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 23939170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).