[[1-[(4-chlorophenyl)methyl]-5-nitro-2-oxoindol-3-ylidene]amino] 3-chloropropanoate

C18H13Cl2N3O5 — CID 2768697

IUPAC[[1-[(4-chlorophenyl)methyl]-5-nitro-2-oxoindol-3-ylidene]amino] 3-chloropropanoate
SMILESO=C(CCCl)ON=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H13Cl2N3O5/c19-8-7-16(24)28-21-17-14-9-13(23(26)27)5-6-15(14)22(18(17)25)10-11-1-3-12(20)4-2-11/h1-6,9H,7-8,10H2
InChIKeyYDEPGJKLWUQNLS-UHFFFAOYSA-N
MW422.22 g/mol
LogP3.67
Rot. Bonds6

About [[1-[(4-chlorophenyl)methyl]-5-nitro-2-oxoindol-3-ylidene]amino] 3-chloropropanoate

[[1-[(4-chlorophenyl)methyl]-5-nitro-2-oxoindol-3-ylidene]amino] 3-chloropropanoate (PubChem CID 2768697) has the molecular formula C18H13Cl2N3O5 and a molecular weight of 422.22 g/mol. Its IUPAC name is [[1-[(4-chlorophenyl)methyl]-5-nitro-2-oxoindol-3-ylidene]amino] 3-chloropropanoate.

Molecular Properties

Compound Name[[1-[(4-chlorophenyl)methyl]-5-nitro-2-oxoindol-3-ylidene]amino] 3-chloropropanoate
PubChem CID2768697
Molecular FormulaC18H13Cl2N3O5
Molecular Weight422.22 g/mol
Exact Mass421.02
IUPAC Name[[1-[(4-chlorophenyl)methyl]-5-nitro-2-oxoindol-3-ylidene]amino] 3-chloropropanoate
SMILESO=C(CCCl)ON=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H13Cl2N3O5/c19-8-7-16(24)28-21-17-14-9-13(23(26)27)5-6-15(14)22(18(17)25)10-11-1-3-12(20)4-2-11/h1-6,9H,7-8,10H2
InChIKeyYDEPGJKLWUQNLS-UHFFFAOYSA-N
XLogP3.67
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[5-chloro-1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate
CID 1483676
[[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino] 4-chlorobutanoate
CID 2766842
[[1-[(3-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2-chloroacetate
CID 1486904
[(E)-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] (2R)-2-chloropropanoate
CID 7033401
1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide
CID 129218557
[[1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] 2,4-dichlorobenzoate
CID 2766661
(E)-3-[4-[[(3Z)-5-chloro-3-methoxyimino-2-oxoindol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 142732110
ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate
CID 3541452
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
1-[(3,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one
CID 175362063
(3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate
CID 121403509
3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one
CID 175362046

Frequently Asked Questions

What is the IUPAC name of [[1-[(4-chlorophenyl)methyl]-5-nitro-2-oxoindol-3-ylidene]amino] 3-chloropropanoate?
The IUPAC name of [[1-[(4-chlorophenyl)methyl]-5-nitro-2-oxoindol-3-ylidene]amino] 3-chloropropanoate (CID 2768697) is [[1-[(4-chlorophenyl)methyl]-5-nitro-2-oxoindol-3-ylidene]amino] 3-chloropropanoate.
What is the SMILES notation for [[1-[(4-chlorophenyl)methyl]-5-nitro-2-oxoindol-3-ylidene]amino] 3-chloropropanoate?
The canonical SMILES for [[1-[(4-chlorophenyl)methyl]-5-nitro-2-oxoindol-3-ylidene]amino] 3-chloropropanoate is O=C(CCCl)ON=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of [[1-[(4-chlorophenyl)methyl]-5-nitro-2-oxoindol-3-ylidene]amino] 3-chloropropanoate?
The InChIKey is YDEPGJKLWUQNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O5/c19-8-7-16(24)28-21-17-14-9-13(23(26)27)5-6-15(14)22(18(17)25)10-11-1-3-12(20)4-2-11/h1-6,9H,7-8,10H2.
What are the key properties of [[1-[(4-chlorophenyl)methyl]-5-nitro-2-oxoindol-3-ylidene]amino] 3-chloropropanoate?
[[1-[(4-chlorophenyl)methyl]-5-nitro-2-oxoindol-3-ylidene]amino] 3-chloropropanoate has a molecular weight of 422.22 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(4-chlorophenyl)methyl]-5-nitro-2-oxoindol-3-ylidene]amino] 3-chloropropanoate is sourced from PubChem (CID 2768697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).