2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid

C14H14Cl2N2O3 — CID 61193637

IUPAC2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid
SMILESC=CCN(CC=C)C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C14H14Cl2N2O3/c1-3-5-18(6-4-2)14(21)17-12-10(13(19)20)7-9(15)8-11(12)16/h3-4,7-8H,1-2,5-6H2,(H,17,21)(H,19,20)
InChIKeyBBIHPZUFRQDWRV-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.90
Rot. Bonds6

About 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid

2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid (PubChem CID 61193637) has the molecular formula C14H14Cl2N2O3 and a molecular weight of 329.18 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid
PubChem CID61193637
Molecular FormulaC14H14Cl2N2O3
Molecular Weight329.18 g/mol
Exact Mass328.04
IUPAC Name2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid
SMILESC=CCN(CC=C)C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C14H14Cl2N2O3/c1-3-5-18(6-4-2)14(21)17-12-10(13(19)20)7-9(15)8-11(12)16/h3-4,7-8H,1-2,5-6H2,(H,17,21)(H,19,20)
InChIKeyBBIHPZUFRQDWRV-UHFFFAOYSA-N
XLogP3.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(but-3-enoylamino)-3,5-dichlorobenzoic acid
CID 55103432
3,5-dichloro-2-(prop-2-enoylamino)benzoic acid
CID 43153770
2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112570
3,5-dichloro-2-(prop-2-enylamino)benzoic acid
CID 2424073
2-[carboxymethyl-[(2,4,6-trichlorophenyl)carbamoyl]amino]acetic acid
CID 63646935
3,5-dichloro-2-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 61194367
3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197209
2-[bis(prop-2-enyl)carbamoylamino]benzoic acid
CID 61193629
3,5-dichloro-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]benzoic acid
CID 61201944
5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid
CID 63654218
3,5-dichloro-2-(octanoylamino)benzoic acid
CID 43331454
2-[[2-[acetyl(methyl)amino]acetyl]amino]-3,5-dichlorobenzoic acid
CID 43360198

Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid?
The IUPAC name of 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid (CID 61193637) is 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid.
What is the SMILES notation for 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid?
The canonical SMILES for 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid is C=CCN(CC=C)C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid?
The InChIKey is BBIHPZUFRQDWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3/c1-3-5-18(6-4-2)14(21)17-12-10(13(19)20)7-9(15)8-11(12)16/h3-4,7-8H,1-2,5-6H2,(H,17,21)(H,19,20).
What are the key properties of 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid?
2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid has a molecular weight of 329.18 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid is sourced from PubChem (CID 61193637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).