2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid

C13H15ClN2O4 — CID 115294490

IUPAC2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid
SMILESNC1(C(=O)Nc2cc(Cl)ccc2C(=O)O)CCOCC1
InChIInChI=1S/C13H15ClN2O4/c14-8-1-2-9(11(17)18)10(7-8)16-12(19)13(15)3-5-20-6-4-13/h1-2,7H,3-6,15H2,(H,16,19)(H,17,18)
InChIKeyAZTLZQNYGWBIMF-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.48
Rot. Bonds3

About 2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid

2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid (PubChem CID 115294490) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid
PubChem CID115294490
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid
SMILESNC1(C(=O)Nc2cc(Cl)ccc2C(=O)O)CCOCC1
InChIInChI=1S/C13H15ClN2O4/c14-8-1-2-9(11(17)18)10(7-8)16-12(19)13(15)3-5-20-6-4-13/h1-2,7H,3-6,15H2,(H,16,19)(H,17,18)
InChIKeyAZTLZQNYGWBIMF-UHFFFAOYSA-N
XLogP1.48
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-aminocyclobutanecarbonyl)amino]-4-chlorobenzoic acid
CID 81171627
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid
CID 115439349
2-[(3-aminooxolane-3-carbonyl)amino]-4-methoxybenzoic acid
CID 115411627
3-amino-N-(2,4-dichlorophenyl)oxolane-3-carboxamide
CID 64892685
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-chlorobenzoic acid
CID 115439336
3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid
CID 115293785
4-amino-N-(2,3,4-trifluorophenyl)oxane-4-carboxamide
CID 115293503
4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid
CID 103869180
1-amino-N-(5-chloro-2-methylphenyl)cyclopropane-1-carboxamide
CID 65465047
1-amino-N-(5-chloro-2-fluorophenyl)cyclopentane-1-carboxamide
CID 54925189
2-[(1-aminocyclopentanecarbonyl)amino]-4-fluorobenzoic acid
CID 61157387
4-amino-N-(2,3-dichlorophenyl)oxane-4-carboxamide
CID 115293616

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid?
The IUPAC name of 2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid (CID 115294490) is 2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid is NC1(C(=O)Nc2cc(Cl)ccc2C(=O)O)CCOCC1.
What is the InChIKey of 2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid?
The InChIKey is AZTLZQNYGWBIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-8-1-2-9(11(17)18)10(7-8)16-12(19)13(15)3-5-20-6-4-13/h1-2,7H,3-6,15H2,(H,16,19)(H,17,18).
What are the key properties of 2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid?
2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid has a molecular weight of 298.73 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid is sourced from PubChem (CID 115294490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).