3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid

C12H12Cl2N2O3 — CID 61182305

IUPAC3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CC1)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C12H12Cl2N2O3/c13-7-3-8(11(17)18)10(9(14)4-7)16-12(19)15-5-6-1-2-6/h3-4,6H,1-2,5H2,(H,17,18)(H2,15,16,19)
InChIKeyNQUWVNZRPKYJTL-UHFFFAOYSA-N
MW303.14 g/mol
LogP3.22
Rot. Bonds4

About 3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid

3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid (PubChem CID 61182305) has the molecular formula C12H12Cl2N2O3 and a molecular weight of 303.14 g/mol. Its IUPAC name is 3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
PubChem CID61182305
Molecular FormulaC12H12Cl2N2O3
Molecular Weight303.14 g/mol
Exact Mass302.02
IUPAC Name3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CC1)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C12H12Cl2N2O3/c13-7-3-8(11(17)18)10(9(14)4-7)16-12(19)15-5-6-1-2-6/h3-4,6H,1-2,5H2,(H,17,18)(H2,15,16,19)
InChIKeyNQUWVNZRPKYJTL-UHFFFAOYSA-N
XLogP3.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182658
5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid
CID 61182662
3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548806
5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 61183183
3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
CID 106431089
3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64687670
3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 63404936
3,5-dichloro-2-(pyrimidin-5-ylcarbamoylamino)benzoic acid
CID 107589400
4-(cyclopropylmethylcarbamoylamino)-2-hydroxybenzoic acid
CID 61181096
3-chloro-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 107414471
1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea
CID 108912758
3,5-dichloro-2-(prop-2-enoylamino)benzoic acid
CID 43153770

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid (CID 61182305) is 3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid is O=C(NCC1CC1)Nc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid?
The InChIKey is NQUWVNZRPKYJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3/c13-7-3-8(11(17)18)10(9(14)4-7)16-12(19)15-5-6-1-2-6/h3-4,6H,1-2,5H2,(H,17,18)(H2,15,16,19).
What are the key properties of 3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid?
3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid has a molecular weight of 303.14 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61182305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).