2-[1-(4-chloro-2-methylanilino)-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid

C19H15ClN2O3 — CID 87838041

IUPAC2-[1-(4-chloro-2-methylanilino)-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1c2cccccc-2n(Nc2ccc(Cl)cc2C)c1=O
InChIInChI=1S/C19H15ClN2O3/c1-11-10-13(20)8-9-15(11)21-22-16-7-5-3-4-6-14(16)17(18(22)23)12(2)19(24)25/h3-10,21H,2H2,1H3,(H,24,25)
InChIKeyVFNDSMRXWXCZIO-UHFFFAOYSA-N
MW354.79 g/mol
LogP3.89
Rot. Bonds4

About 2-[1-(4-chloro-2-methylanilino)-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid

2-[1-(4-chloro-2-methylanilino)-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid (PubChem CID 87838041) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is 2-[1-(4-chloro-2-methylanilino)-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[1-(4-chloro-2-methylanilino)-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid
PubChem CID87838041
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Name2-[1-(4-chloro-2-methylanilino)-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1c2cccccc-2n(Nc2ccc(Cl)cc2C)c1=O
InChIInChI=1S/C19H15ClN2O3/c1-11-10-13(20)8-9-15(11)21-22-16-7-5-3-4-6-14(16)17(18(22)23)12(2)19(24)25/h3-10,21H,2H2,1H3,(H,24,25)
InChIKeyVFNDSMRXWXCZIO-UHFFFAOYSA-N
XLogP3.89
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2-methylanilino)-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid?
The IUPAC name of 2-[1-(4-chloro-2-methylanilino)-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid (CID 87838041) is 2-[1-(4-chloro-2-methylanilino)-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[1-(4-chloro-2-methylanilino)-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-[1-(4-chloro-2-methylanilino)-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid is C=C(C(=O)O)c1c2cccccc-2n(Nc2ccc(Cl)cc2C)c1=O.
What is the InChIKey of 2-[1-(4-chloro-2-methylanilino)-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid?
The InChIKey is VFNDSMRXWXCZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c1-11-10-13(20)8-9-15(11)21-22-16-7-5-3-4-6-14(16)17(18(22)23)12(2)19(24)25/h3-10,21H,2H2,1H3,(H,24,25).
What are the key properties of 2-[1-(4-chloro-2-methylanilino)-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid?
2-[1-(4-chloro-2-methylanilino)-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid has a molecular weight of 354.79 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-2-methylanilino)-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 87838041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).