(Z)-1,2-bis(4-isocyanatophenyl)prop-1-en-1-amine

C17H13N3O2 — CID 171405975

IUPAC(Z)-1,2-bis(4-isocyanatophenyl)prop-1-en-1-amine
SMILESC/C(=C(/N)c1ccc(N=C=O)cc1)c1ccc(N=C=O)cc1
InChIInChI=1S/C17H13N3O2/c1-12(13-2-6-15(7-3-13)19-10-21)17(18)14-4-8-16(9-5-14)20-11-22/h2-9H,18H2,1H3/b17-12-
InChIKeyNXYDEFJOPRBGTL-ATVHPVEESA-N
MW291.31 g/mol
LogP3.47
Rot. Bonds4

About (Z)-1,2-bis(4-isocyanatophenyl)prop-1-en-1-amine

(Z)-1,2-bis(4-isocyanatophenyl)prop-1-en-1-amine (PubChem CID 171405975) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is (Z)-1,2-bis(4-isocyanatophenyl)prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-1,2-bis(4-isocyanatophenyl)prop-1-en-1-amine
PubChem CID171405975
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name(Z)-1,2-bis(4-isocyanatophenyl)prop-1-en-1-amine
SMILESC/C(=C(/N)c1ccc(N=C=O)cc1)c1ccc(N=C=O)cc1
InChIInChI=1S/C17H13N3O2/c1-12(13-2-6-15(7-3-13)19-10-21)17(18)14-4-8-16(9-5-14)20-11-22/h2-9H,18H2,1H3/b17-12-
InChIKeyNXYDEFJOPRBGTL-ATVHPVEESA-N
XLogP3.47
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

carbamoyl chloride;1-isocyanato-4-methylbenzene
CID 87513013
trimethylsilyl 4-isocyanatobenzoate
CID 637657
methyl 2-(4-isocyanatophenyl)prop-2-enoate
CID 20727525
ethyl acetate;1-isocyanato-4-methylbenzene
CID 174864035
pentyl 4-isocyanatobenzoate
CID 169354455
(4-isocyanatophenyl)methanamine
CID 159976102
1,4-bis[2-(4-isocyanatophenyl)propan-2-yl]benzene
CID 22677120
4-isocyanato-N-methyl-N-phenylbenzamide
CID 169355028
(4-isocyanatophenyl)-pyrrolidin-1-ylmethanone
CID 169352842
(15N)isocyanatobenzene
CID 71309417
1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-ol
CID 169352073
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088

Frequently Asked Questions

What is the IUPAC name of (Z)-1,2-bis(4-isocyanatophenyl)prop-1-en-1-amine?
The IUPAC name of (Z)-1,2-bis(4-isocyanatophenyl)prop-1-en-1-amine (CID 171405975) is (Z)-1,2-bis(4-isocyanatophenyl)prop-1-en-1-amine.
What is the SMILES notation for (Z)-1,2-bis(4-isocyanatophenyl)prop-1-en-1-amine?
The canonical SMILES for (Z)-1,2-bis(4-isocyanatophenyl)prop-1-en-1-amine is C/C(=C(/N)c1ccc(N=C=O)cc1)c1ccc(N=C=O)cc1.
What is the InChIKey of (Z)-1,2-bis(4-isocyanatophenyl)prop-1-en-1-amine?
The InChIKey is NXYDEFJOPRBGTL-ATVHPVEESA-N. The full InChI is InChI=1S/C17H13N3O2/c1-12(13-2-6-15(7-3-13)19-10-21)17(18)14-4-8-16(9-5-14)20-11-22/h2-9H,18H2,1H3/b17-12-.
What are the key properties of (Z)-1,2-bis(4-isocyanatophenyl)prop-1-en-1-amine?
(Z)-1,2-bis(4-isocyanatophenyl)prop-1-en-1-amine has a molecular weight of 291.31 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,2-bis(4-isocyanatophenyl)prop-1-en-1-amine is sourced from PubChem (CID 171405975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).