3-amino-4-isocyano-N-methylbenzamide

C9H9N3O — CID 59226941

IUPAC3-amino-4-isocyano-N-methylbenzamide
SMILES[C-]#[N+]c1ccc(C(=O)NC)cc1N
InChIInChI=1S/C9H9N3O/c1-11-8-4-3-6(5-7(8)10)9(13)12-2/h3-5H,10H2,2H3,(H,12,13)
InChIKeyBVSSBDNRGYFUQT-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.18
Rot. Bonds1

About 3-amino-4-isocyano-N-methylbenzamide

3-amino-4-isocyano-N-methylbenzamide (PubChem CID 59226941) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-amino-4-isocyano-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-isocyano-N-methylbenzamide
PubChem CID59226941
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name3-amino-4-isocyano-N-methylbenzamide
SMILES[C-]#[N+]c1ccc(C(=O)NC)cc1N
InChIInChI=1S/C9H9N3O/c1-11-8-4-3-6(5-7(8)10)9(13)12-2/h3-5H,10H2,2H3,(H,12,13)
InChIKeyBVSSBDNRGYFUQT-UHFFFAOYSA-N
XLogP1.18
TPSA59.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-isocyano-N-methylbenzamide?
The IUPAC name of 3-amino-4-isocyano-N-methylbenzamide (CID 59226941) is 3-amino-4-isocyano-N-methylbenzamide.
What is the SMILES notation for 3-amino-4-isocyano-N-methylbenzamide?
The canonical SMILES for 3-amino-4-isocyano-N-methylbenzamide is [C-]#[N+]c1ccc(C(=O)NC)cc1N.
What is the InChIKey of 3-amino-4-isocyano-N-methylbenzamide?
The InChIKey is BVSSBDNRGYFUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-11-8-4-3-6(5-7(8)10)9(13)12-2/h3-5H,10H2,2H3,(H,12,13).
What are the key properties of 3-amino-4-isocyano-N-methylbenzamide?
3-amino-4-isocyano-N-methylbenzamide has a molecular weight of 175.19 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-isocyano-N-methylbenzamide is sourced from PubChem (CID 59226941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).