N,N-diisocyanato-2-methylaniline

C9H7N3O2 — CID 54120704

IUPACN,N-diisocyanato-2-methylaniline
SMILESCc1ccccc1N(N=C=O)N=C=O
InChIInChI=1S/C9H7N3O2/c1-8-4-2-3-5-9(8)12(10-6-13)11-7-14/h2-5H,1H3
InChIKeyNNMKDLNCNAOFAI-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.30
Rot. Bonds3

About N,N-diisocyanato-2-methylaniline

N,N-diisocyanato-2-methylaniline (PubChem CID 54120704) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is N,N-diisocyanato-2-methylaniline.

Molecular Properties

Compound NameN,N-diisocyanato-2-methylaniline
PubChem CID54120704
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC NameN,N-diisocyanato-2-methylaniline
SMILESCc1ccccc1N(N=C=O)N=C=O
InChIInChI=1S/C9H7N3O2/c1-8-4-2-3-5-9(8)12(10-6-13)11-7-14/h2-5H,1H3
InChIKeyNNMKDLNCNAOFAI-UHFFFAOYSA-N
XLogP1.30
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diisocyanato-2-methylaniline?
The IUPAC name of N,N-diisocyanato-2-methylaniline (CID 54120704) is N,N-diisocyanato-2-methylaniline.
What is the SMILES notation for N,N-diisocyanato-2-methylaniline?
The canonical SMILES for N,N-diisocyanato-2-methylaniline is Cc1ccccc1N(N=C=O)N=C=O.
What is the InChIKey of N,N-diisocyanato-2-methylaniline?
The InChIKey is NNMKDLNCNAOFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c1-8-4-2-3-5-9(8)12(10-6-13)11-7-14/h2-5H,1H3.
What are the key properties of N,N-diisocyanato-2-methylaniline?
N,N-diisocyanato-2-methylaniline has a molecular weight of 189.17 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diisocyanato-2-methylaniline is sourced from PubChem (CID 54120704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).