(4-isocyanatophenyl)methanamine

C8H7N2O- — CID 159976102

IUPAC(4-isocyanatophenyl)methanamine
SMILESN[CH-]c1ccc(N=C=O)cc1
InChIInChI=1S/C8H7N2O/c9-5-7-1-3-8(4-2-7)10-6-11/h1-5H,9H2/q-1
InChIKeyOFEGMKFBTXESSZ-UHFFFAOYSA-N
MW147.16 g/mol
LogP1.12
Rot. Bonds2

About (4-isocyanatophenyl)methanamine

(4-isocyanatophenyl)methanamine (PubChem CID 159976102) has the molecular formula C8H7N2O- and a molecular weight of 147.16 g/mol. Its IUPAC name is (4-isocyanatophenyl)methanamine.

Molecular Properties

Compound Name(4-isocyanatophenyl)methanamine
PubChem CID159976102
Molecular FormulaC8H7N2O-
Molecular Weight147.16 g/mol
Exact Mass147.06
IUPAC Name(4-isocyanatophenyl)methanamine
SMILESN[CH-]c1ccc(N=C=O)cc1
InChIInChI=1S/C8H7N2O/c9-5-7-1-3-8(4-2-7)10-6-11/h1-5H,9H2/q-1
InChIKeyOFEGMKFBTXESSZ-UHFFFAOYSA-N
XLogP1.12
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.16
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-isocyanatophenyl)methanamine?
The IUPAC name of (4-isocyanatophenyl)methanamine (CID 159976102) is (4-isocyanatophenyl)methanamine.
What is the SMILES notation for (4-isocyanatophenyl)methanamine?
The canonical SMILES for (4-isocyanatophenyl)methanamine is N[CH-]c1ccc(N=C=O)cc1.
What is the InChIKey of (4-isocyanatophenyl)methanamine?
The InChIKey is OFEGMKFBTXESSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N2O/c9-5-7-1-3-8(4-2-7)10-6-11/h1-5H,9H2/q-1.
What are the key properties of (4-isocyanatophenyl)methanamine?
(4-isocyanatophenyl)methanamine has a molecular weight of 147.16 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyanatophenyl)methanamine is sourced from PubChem (CID 159976102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).