[2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid

C16H10Cl2N2O7 — CID 142762746

IUPAC[2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid
SMILESO=C(O)Nc1ccc(Cl)cc1C(=O)OC(=O)c1cc(Cl)ccc1NC(=O)O
InChIInChI=1S/C16H10Cl2N2O7/c17-7-1-3-11(19-15(23)24)9(5-7)13(21)27-14(22)10-6-8(18)2-4-12(10)20-16(25)26/h1-6,19-20H,(H,23,24)(H,25,26)
InChIKeyIZBSIDNOBXMJQH-UHFFFAOYSA-N
MW413.17 g/mol
LogP4.17
Rot. Bonds4

About [2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid

[2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid (PubChem CID 142762746) has the molecular formula C16H10Cl2N2O7 and a molecular weight of 413.17 g/mol. Its IUPAC name is [2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid.

Molecular Properties

Compound Name[2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid
PubChem CID142762746
Molecular FormulaC16H10Cl2N2O7
Molecular Weight413.17 g/mol
Exact Mass411.99
IUPAC Name[2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid
SMILESO=C(O)Nc1ccc(Cl)cc1C(=O)OC(=O)c1cc(Cl)ccc1NC(=O)O
InChIInChI=1S/C16H10Cl2N2O7/c17-7-1-3-11(19-15(23)24)9(5-7)13(21)27-14(22)10-6-8(18)2-4-12(10)20-16(25)26/h1-6,19-20H,(H,23,24)(H,25,26)
InChIKeyIZBSIDNOBXMJQH-UHFFFAOYSA-N
XLogP4.17
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.17
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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[4-chloro-2-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]carbamic acid
CID 122572999
methyl 5-chloro-2-[(2-ethoxyacetyl)amino]benzoate
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methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189
2-[[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethyl]-methylamino]acetic acid
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methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate
CID 79809249
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
[4-chloro-2-(3-hydroxypropoxy)phenyl]carbamic acid
CID 68918743
2-[(2-aminoacetyl)amino]-5-chlorobenzoic acid
CID 61158198
methyl 5-chloro-2-(methanesulfonamido)benzoate
CID 18350480
5-chloro-2-(methylcarbamothioylamino)benzoic acid
CID 91687135
4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene
CID 71212919

Frequently Asked Questions

What is the IUPAC name of [2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid?
The IUPAC name of [2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid (CID 142762746) is [2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid.
What is the SMILES notation for [2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid?
The canonical SMILES for [2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid is O=C(O)Nc1ccc(Cl)cc1C(=O)OC(=O)c1cc(Cl)ccc1NC(=O)O.
What is the InChIKey of [2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid?
The InChIKey is IZBSIDNOBXMJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O7/c17-7-1-3-11(19-15(23)24)9(5-7)13(21)27-14(22)10-6-8(18)2-4-12(10)20-16(25)26/h1-6,19-20H,(H,23,24)(H,25,26).
What are the key properties of [2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid?
[2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid has a molecular weight of 413.17 g/mol, XLogP of 4.17, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid is sourced from PubChem (CID 142762746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).