benzene-1,2-diamine;2-carbamoylbenzoic acid

C14H15N3O3 — CID 175046115

IUPACbenzene-1,2-diamine;2-carbamoylbenzoic acid
SMILESNC(=O)c1ccccc1C(=O)O.Nc1ccccc1N
InChIInChI=1S/C8H7NO3.C6H8N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-5-3-1-2-4-6(5)8/h1-4H,(H2,9,10)(H,11,12);1-4H,7-8H2
InChIKeyFRXUXARABURSMK-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.33
Rot. Bonds2

About benzene-1,2-diamine;2-carbamoylbenzoic acid

benzene-1,2-diamine;2-carbamoylbenzoic acid (PubChem CID 175046115) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is benzene-1,2-diamine;2-carbamoylbenzoic acid.

Molecular Properties

Compound Namebenzene-1,2-diamine;2-carbamoylbenzoic acid
PubChem CID175046115
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Namebenzene-1,2-diamine;2-carbamoylbenzoic acid
SMILESNC(=O)c1ccccc1C(=O)O.Nc1ccccc1N
InChIInChI=1S/C8H7NO3.C6H8N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-5-3-1-2-4-6(5)8/h1-4H,(H2,9,10)(H,11,12);1-4H,7-8H2
InChIKeyFRXUXARABURSMK-UHFFFAOYSA-N
XLogP1.33
TPSA132.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-aminobenzoic acid;urea
CID 158027537
2-carbamoylbenzoic acid;1,1-dichloroethene
CID 175332262
2-aminobenzoic acid;carbamic acid;hydrochloride
CID 67293810
bis(2-aminobenzamide);platinum(2+)
CID 50912239
bis(2-aminobenzoic acid);nickel
CID 73156847
CID 172796646
CID 172796646
2-aminobenzoic acid;hydrate
CID 70144361
2-aminobenzoic acid;azane
CID 21425790
benzene-1,2-dicarboxamide;hydrazine
CID 158131121
CID 67588186
CID 67588186
benzenesulfonic acid;2-carbamoylbenzoic acid
CID 174555047
hydron;phthalic acid
CID 67386665

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;2-carbamoylbenzoic acid?
The IUPAC name of benzene-1,2-diamine;2-carbamoylbenzoic acid (CID 175046115) is benzene-1,2-diamine;2-carbamoylbenzoic acid.
What is the SMILES notation for benzene-1,2-diamine;2-carbamoylbenzoic acid?
The canonical SMILES for benzene-1,2-diamine;2-carbamoylbenzoic acid is NC(=O)c1ccccc1C(=O)O.Nc1ccccc1N.
What is the InChIKey of benzene-1,2-diamine;2-carbamoylbenzoic acid?
The InChIKey is FRXUXARABURSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3.C6H8N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-5-3-1-2-4-6(5)8/h1-4H,(H2,9,10)(H,11,12);1-4H,7-8H2.
What are the key properties of benzene-1,2-diamine;2-carbamoylbenzoic acid?
benzene-1,2-diamine;2-carbamoylbenzoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.33, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;2-carbamoylbenzoic acid is sourced from PubChem (CID 175046115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).