N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide

C9H8N4O2 — CID 155671130

IUPACN-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide
SMILESNC(N)=NC(=O)c1nc2ccccc2o1
InChIInChI=1S/C9H8N4O2/c10-9(11)13-7(14)8-12-5-3-1-2-4-6(5)15-8/h1-4H,(H4,10,11,13,14)
InChIKeyDHRNOFAIQADTEX-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.24
Rot. Bonds1

About N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide

N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide (PubChem CID 155671130) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide
PubChem CID155671130
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC NameN-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide
SMILESNC(N)=NC(=O)c1nc2ccccc2o1
InChIInChI=1S/C9H8N4O2/c10-9(11)13-7(14)8-12-5-3-1-2-4-6(5)15-8/h1-4H,(H4,10,11,13,14)
InChIKeyDHRNOFAIQADTEX-UHFFFAOYSA-N
XLogP0.24
TPSA107.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one
CID 173180639
[5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate
CID 68893003
2,2-bis(1,3-benzoxazol-2-yl)ethenol
CID 135451442
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide
CID 138740832
1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 12701949
N-[1,3-benzoxazol-2-yl(phenyl)methylidene]hydroxylamine
CID 137201316
(Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal
CID 2735197
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168602063
(Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one
CID 123987728
N-sulfanyloxy-1,3-benzoxazole-2-carbothioamide
CID 88578611
(Z)-3-(1,3-benzoxazol-2-yl)-2-hydroxyprop-2-enoic acid
CID 135435078

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide (CID 155671130) is N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide is NC(N)=NC(=O)c1nc2ccccc2o1.
What is the InChIKey of N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide?
The InChIKey is DHRNOFAIQADTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c10-9(11)13-7(14)8-12-5-3-1-2-4-6(5)15-8/h1-4H,(H4,10,11,13,14).
What are the key properties of N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide?
N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide has a molecular weight of 204.19 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 155671130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).