(Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile

C14H14N2 — CID 153310590

IUPAC(Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(CCCC)cc1
InChIInChI=1S/C14H14N2/c1-3-4-5-12-6-8-13(9-7-12)10-14(11-15)16-2/h6-10H,3-5H2,1H3/b14-10-
InChIKeyISHXESBDAREESX-UVTDQMKNSA-N
MW210.28 g/mol
LogP3.81
Rot. Bonds4

About (Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile

(Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile (PubChem CID 153310590) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile
PubChem CID153310590
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name(Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(CCCC)cc1
InChIInChI=1S/C14H14N2/c1-3-4-5-12-6-8-13(9-7-12)10-14(11-15)16-2/h6-10H,3-5H2,1H3/b14-10-
InChIKeyISHXESBDAREESX-UVTDQMKNSA-N
XLogP3.81
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
(E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59858655
ethyl N-[(E)-3-(4-butylphenyl)-2-cyanoprop-2-enoyl]carbamate
CID 102425096
1-(2,2-difluoroethenyl)-4-(4-hexylphenyl)benzene
CID 14573367
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
3-(4-hexylphenyl)prop-2-enenitrile
CID 169484163
4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide
CID 76860112
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 135721710
1-butyl-4-[(E)-2-phenylethenyl]benzene
CID 100931442
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
3-[(4-octylphenyl)methylidene]pentane-2,4-dione
CID 19104285
(4-fluorophenyl) (E)-2-cyano-3-(4-pentylphenyl)prop-2-enoate
CID 15918552

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile (CID 153310590) is (Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1ccc(CCCC)cc1.
What is the InChIKey of (Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile?
The InChIKey is ISHXESBDAREESX-UVTDQMKNSA-N. The full InChI is InChI=1S/C14H14N2/c1-3-4-5-12-6-8-13(9-7-12)10-14(11-15)16-2/h6-10H,3-5H2,1H3/b14-10-.
What are the key properties of (Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile?
(Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile has a molecular weight of 210.28 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 153310590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).