[(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate

C25H23N3O4 — CID 145437407

IUPAC[(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate
SMILESCCC/C(=N/OC(C)=O)c1ccc(-n2c3ccccc3c3cc([N+](=O)[O-])ccc32)cc1C
InChIInChI=1S/C25H23N3O4/c1-4-7-23(26-32-17(3)29)20-12-10-18(14-16(20)2)27-24-9-6-5-8-21(24)22-15-19(28(30)31)11-13-25(22)27/h5-6,8-15H,4,7H2,1-3H3/b26-23-
InChIKeyWIEHMPHXSDNTAN-RWEWTDSWSA-N
MW429.48 g/mol
LogP6.07
Rot. Bonds6

About [(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate

[(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate (PubChem CID 145437407) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is [(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate.

Molecular Properties

Compound Name[(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate
PubChem CID145437407
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name[(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate
SMILESCCC/C(=N/OC(C)=O)c1ccc(-n2c3ccccc3c3cc([N+](=O)[O-])ccc32)cc1C
InChIInChI=1S/C25H23N3O4/c1-4-7-23(26-32-17(3)29)20-12-10-18(14-16(20)2)27-24-9-6-5-8-21(24)22-15-19(28(30)31)11-13-25(22)27/h5-6,8-15H,4,7H2,1-3H3/b26-23-
InChIKeyWIEHMPHXSDNTAN-RWEWTDSWSA-N
XLogP6.07
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate?
The IUPAC name of [(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate (CID 145437407) is [(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate.
What is the SMILES notation for [(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate?
The canonical SMILES for [(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate is CCC/C(=N/OC(C)=O)c1ccc(-n2c3ccccc3c3cc([N+](=O)[O-])ccc32)cc1C.
What is the InChIKey of [(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate?
The InChIKey is WIEHMPHXSDNTAN-RWEWTDSWSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-4-7-23(26-32-17(3)29)20-12-10-18(14-16(20)2)27-24-9-6-5-8-21(24)22-15-19(28(30)31)11-13-25(22)27/h5-6,8-15H,4,7H2,1-3H3/b26-23-.
What are the key properties of [(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate?
[(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate has a molecular weight of 429.48 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[2-methyl-4-(3-nitrocarbazol-9-yl)phenyl]butylideneamino] acetate is sourced from PubChem (CID 145437407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).