(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile

C23H15N3O3 — CID 141335021

IUPAC(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile
SMILESN#C/C(=C1\C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15N3O3/c24-14-20(17-10-12-18(13-11-17)26(28)29)22-19-8-4-5-9-21(19)25(23(22)27)15-16-6-2-1-3-7-16/h1-13H,15H2/b22-20+
InChIKeyNPQUVHKQRDHVCE-LSDHQDQOSA-N
MW381.39 g/mol
LogP4.58
Rot. Bonds4

About (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile

(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile (PubChem CID 141335021) has the molecular formula C23H15N3O3 and a molecular weight of 381.39 g/mol. Its IUPAC name is (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile
PubChem CID141335021
Molecular FormulaC23H15N3O3
Molecular Weight381.39 g/mol
Exact Mass381.11
IUPAC Name(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile
SMILESN#C/C(=C1\C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15N3O3/c24-14-20(17-10-12-18(13-11-17)26(28)29)22-19-8-4-5-9-21(19)25(23(22)27)15-16-6-2-1-3-7-16/h1-13H,15H2/b22-20+
InChIKeyNPQUVHKQRDHVCE-LSDHQDQOSA-N
XLogP4.58
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-1-benzyl-3-[(4-nitrophenyl)methylidene]indol-2-one
CID 122182267
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile
CID 102387405
methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate
CID 132556997
(3Z)-1-methyl-3-[(4-nitrophenyl)-phenylmethylidene]indol-2-one
CID 102500179
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate
CID 7302313
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid
CID 175153636
(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 6523245
2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile
CID 1426026
5-benzyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 46255498
(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one
CID 51033994

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile?
The IUPAC name of (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile (CID 141335021) is (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile.
What is the SMILES notation for (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile?
The canonical SMILES for (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile is N#C/C(=C1\C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile?
The InChIKey is NPQUVHKQRDHVCE-LSDHQDQOSA-N. The full InChI is InChI=1S/C23H15N3O3/c24-14-20(17-10-12-18(13-11-17)26(28)29)22-19-8-4-5-9-21(19)25(23(22)27)15-16-6-2-1-3-7-16/h1-13H,15H2/b22-20+.
What are the key properties of (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile?
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile has a molecular weight of 381.39 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile is sourced from PubChem (CID 141335021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).