(3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile

C18H11N5O3 — CID 6157377

IUPAC(3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESCc1ccc(-c2ccc(/C=C(\C#N)C(N)=C(C#N)C#N)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H11N5O3/c1-11-2-4-15(16(6-11)23(24)25)17-5-3-14(26-17)7-12(8-19)18(22)13(9-20)10-21/h2-7H,22H2,1H3/b12-7+
InChIKeyACSKFHYDWUAFOV-KPKJPENVSA-N
MW345.32 g/mol
LogP3.33
Rot. Bonds4

About (3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile

(3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 6157377) has the molecular formula C18H11N5O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is (3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID6157377
Molecular FormulaC18H11N5O3
Molecular Weight345.32 g/mol
Exact Mass345.09
IUPAC Name(3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESCc1ccc(-c2ccc(/C=C(\C#N)C(N)=C(C#N)C#N)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H11N5O3/c1-11-2-4-15(16(6-11)23(24)25)17-5-3-14(26-17)7-12(8-19)18(22)13(9-20)10-21/h2-7H,22H2,1H3/b12-7+
InChIKeyACSKFHYDWUAFOV-KPKJPENVSA-N
XLogP3.33
TPSA153.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4736035
(E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126373273
(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 6196994
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863909
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863606
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 4710451
methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 18863845
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 6932977
(NZ)-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 28875195
2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146690
(E)-1-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]methanimine
CID 50884135
(3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 1154587

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of (3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (CID 6157377) is (3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for (3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is Cc1ccc(-c2ccc(/C=C(\C#N)C(N)=C(C#N)C#N)o2)c([N+](=O)[O-])c1.
What is the InChIKey of (3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is ACSKFHYDWUAFOV-KPKJPENVSA-N. The full InChI is InChI=1S/C18H11N5O3/c1-11-2-4-15(16(6-11)23(24)25)17-5-3-14(26-17)7-12(8-19)18(22)13(9-20)10-21/h2-7H,22H2,1H3/b12-7+.
What are the key properties of (3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
(3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 345.32 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 6157377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).