(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile

C10H8N2O2 — CID 102180856

IUPAC(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
SMILESC/C(C#N)=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H8N2O2/c1-8(7-11)5-9-3-2-4-10(6-9)12(13)14/h2-6H,1H3/b8-5-
InChIKeyHIEALVVHJUFYLT-YVMONPNESA-N
MW188.19 g/mol
LogP2.52
Rot. Bonds2

About (Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile

(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 102180856) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is (Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID102180856
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
SMILESC/C(C#N)=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H8N2O2/c1-8(7-11)5-9-3-2-4-10(6-9)12(13)14/h2-6H,1H3/b8-5-
InChIKeyHIEALVVHJUFYLT-YVMONPNESA-N
XLogP2.52
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile
CID 5382806
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 102248073
(E)-3-methyl-4-(3-nitrophenyl)but-3-en-2-ol
CID 103091267
2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 2973439
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol
CID 173438756
2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 6211746
(Z)-2-(2,4-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 6017129
2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 5070647
(E)-2-(2-methoxybenzoyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 9336234

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile (CID 102180856) is (Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile is C/C(C#N)=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is HIEALVVHJUFYLT-YVMONPNESA-N. The full InChI is InChI=1S/C10H8N2O2/c1-8(7-11)5-9-3-2-4-10(6-9)12(13)14/h2-6H,1H3/b8-5-.
What are the key properties of (Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile?
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 188.19 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 102180856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).