[(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid

C10H9N3O4 — CID 90310855

IUPAC[(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid
SMILESN#Cc1ccc(C(NC(=O)O)NC(=O)O)cc1
InChIInChI=1S/C10H9N3O4/c11-5-6-1-3-7(4-2-6)8(12-9(14)15)13-10(16)17/h1-4,8,12-13H,(H,14,15)(H,16,17)
InChIKeyUALJEWSGAUUOML-UHFFFAOYSA-N
MW235.20 g/mol
LogP1.09
Rot. Bonds3

About [(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid

[(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid (PubChem CID 90310855) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is [(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid.

Molecular Properties

Compound Name[(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid
PubChem CID90310855
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name[(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid
SMILESN#Cc1ccc(C(NC(=O)O)NC(=O)O)cc1
InChIInChI=1S/C10H9N3O4/c11-5-6-1-3-7(4-2-6)8(12-9(14)15)13-10(16)17/h1-4,8,12-13H,(H,14,15)(H,16,17)
InChIKeyUALJEWSGAUUOML-UHFFFAOYSA-N
XLogP1.09
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
2-chloro-2-(4-cyanophenyl)acetic acid
CID 89396840
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
[(2R)-1-amino-3-(4-cyanophenyl)propan-2-yl]carbamic acid
CID 129188135
[(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid
CID 68536703
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
(2S)-3-amino-2-(4-cyanophenyl)propanoic acid
CID 57364978
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
[2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid
CID 69285161

Frequently Asked Questions

What is the IUPAC name of [(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid?
The IUPAC name of [(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid (CID 90310855) is [(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid.
What is the SMILES notation for [(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid?
The canonical SMILES for [(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid is N#Cc1ccc(C(NC(=O)O)NC(=O)O)cc1.
What is the InChIKey of [(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid?
The InChIKey is UALJEWSGAUUOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c11-5-6-1-3-7(4-2-6)8(12-9(14)15)13-10(16)17/h1-4,8,12-13H,(H,14,15)(H,16,17).
What are the key properties of [(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid?
[(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid has a molecular weight of 235.20 g/mol, XLogP of 1.09, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid is sourced from PubChem (CID 90310855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).