3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal

C10H10ClNO2 — CID 169459460

IUPAC3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal
SMILESCOc1cc(C=CC=O)c(Cl)cc1N
InChIInChI=1S/C10H10ClNO2/c1-14-10-5-7(3-2-4-13)8(11)6-9(10)12/h2-6H,12H2,1H3
InChIKeySCXZFFDDEVNSRQ-UHFFFAOYSA-N
MW211.65 g/mol
LogP2.14
Rot. Bonds3

About 3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal

3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal (PubChem CID 169459460) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal
PubChem CID169459460
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal
SMILESCOc1cc(C=CC=O)c(Cl)cc1N
InChIInChI=1S/C10H10ClNO2/c1-14-10-5-7(3-2-4-13)8(11)6-9(10)12/h2-6H,12H2,1H3
InChIKeySCXZFFDDEVNSRQ-UHFFFAOYSA-N
XLogP2.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enamide
CID 169482171
3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal
CID 169459077
S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457664
ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate
CID 170796588
1-chloro-4,5-dimethoxy-2-[(E)-prop-1-enyl]benzene
CID 46906491
1-(4-amino-2-chloro-5-methoxyphenyl)ethanone
CID 53402810
4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-2,5-dichlorophenyl)-2,5-dichloroaniline
CID 118162049
(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal
CID 143512084
3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal
CID 54315550
(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117327748
2-amino-4,5-dimethoxybenzaldehyde
CID 10888543
2-chloro-5-methoxy-1-N,1-N-dimethylbenzene-1,4-diamine
CID 54032840

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal?
The IUPAC name of 3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal (CID 169459460) is 3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal.
What is the SMILES notation for 3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal?
The canonical SMILES for 3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal is COc1cc(C=CC=O)c(Cl)cc1N.
What is the InChIKey of 3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal?
The InChIKey is SCXZFFDDEVNSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-14-10-5-7(3-2-4-13)8(11)6-9(10)12/h2-6H,12H2,1H3.
What are the key properties of 3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal?
3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal has a molecular weight of 211.65 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal is sourced from PubChem (CID 169459460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).