(Z)-2-chloro-3-(dipropylamino)prop-2-enoic acid

C9H16ClNO2 — CID 175065950

IUPAC(Z)-2-chloro-3-(dipropylamino)prop-2-enoic acid
SMILESCCCN(/C=C(\Cl)C(=O)O)CCC
InChIInChI=1S/C9H16ClNO2/c1-3-5-11(6-4-2)7-8(10)9(12)13/h7H,3-6H2,1-2H3,(H,12,13)/b8-7-
InChIKeyZHWIDDLRPJCPIF-FPLPWBNLSA-N
MW205.69 g/mol
LogP2.27
Rot. Bonds6

About (Z)-2-chloro-3-(dipropylamino)prop-2-enoic acid

(Z)-2-chloro-3-(dipropylamino)prop-2-enoic acid (PubChem CID 175065950) has the molecular formula C9H16ClNO2 and a molecular weight of 205.69 g/mol. Its IUPAC name is (Z)-2-chloro-3-(dipropylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-chloro-3-(dipropylamino)prop-2-enoic acid
PubChem CID175065950
Molecular FormulaC9H16ClNO2
Molecular Weight205.69 g/mol
Exact Mass205.09
IUPAC Name(Z)-2-chloro-3-(dipropylamino)prop-2-enoic acid
SMILESCCCN(/C=C(\Cl)C(=O)O)CCC
InChIInChI=1S/C9H16ClNO2/c1-3-5-11(6-4-2)7-8(10)9(12)13/h7H,3-6H2,1-2H3,(H,12,13)/b8-7-
InChIKeyZHWIDDLRPJCPIF-FPLPWBNLSA-N
XLogP2.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(dipropylamino)-2-methylprop-2-enamide
CID 123925516
3-(dipropylamino)prop-2-enoic acid
CID 79889518
(E)-3-(dioctylamino)-2-methylprop-2-enoic acid
CID 87503772
N-(1-chloroprop-1-enyl)-N-propylcarbamoyl chloride
CID 154207225
(Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)
CID 173189051
2-(dipropylamino)-2-oxoacetyl chloride
CID 131861907
(E)-2-chloro-3-hydroxyprop-2-enoic acid
CID 55302917
2-chloro-3-hydroxypent-2-enoic acid
CID 134274549
(E)-3-(dipropylamino)-2-methylbut-2-enoic acid
CID 87503775
2-methyl-4-[methyl(propyl)amino]but-2-enoic acid
CID 77076306
acetic acid;azane;N,N-dimethylpropan-1-amine
CID 89442730
2,3-dichloroprop-2-enoic acid;ethane-1,2-diol
CID 173459791

Frequently Asked Questions

What is the IUPAC name of (Z)-2-chloro-3-(dipropylamino)prop-2-enoic acid?
The IUPAC name of (Z)-2-chloro-3-(dipropylamino)prop-2-enoic acid (CID 175065950) is (Z)-2-chloro-3-(dipropylamino)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-chloro-3-(dipropylamino)prop-2-enoic acid?
The canonical SMILES for (Z)-2-chloro-3-(dipropylamino)prop-2-enoic acid is CCCN(/C=C(\Cl)C(=O)O)CCC.
What is the InChIKey of (Z)-2-chloro-3-(dipropylamino)prop-2-enoic acid?
The InChIKey is ZHWIDDLRPJCPIF-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-3-5-11(6-4-2)7-8(10)9(12)13/h7H,3-6H2,1-2H3,(H,12,13)/b8-7-.
What are the key properties of (Z)-2-chloro-3-(dipropylamino)prop-2-enoic acid?
(Z)-2-chloro-3-(dipropylamino)prop-2-enoic acid has a molecular weight of 205.69 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-chloro-3-(dipropylamino)prop-2-enoic acid is sourced from PubChem (CID 175065950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).