3-[(heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione

C24H26N2O5 — CID 127052970

IUPAC3-[(heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
SMILESCCCCCCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N2O5/c1-2-3-4-5-8-15-25-21(16-11-13-17(14-12-16)26(30)31)20-22(27)18-9-6-7-10-19(18)23(28)24(20)29/h6-7,9-14,21,25,27H,2-5,8,15H2,1H3
InChIKeyMSRDBTMOPIYPSV-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.93
Rot. Bonds10

About 3-[(heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione

3-[(heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione (PubChem CID 127052970) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-[(heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-[(heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
PubChem CID127052970
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name3-[(heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
SMILESCCCCCCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N2O5/c1-2-3-4-5-8-15-25-21(16-11-13-17(14-12-16)26(30)31)20-22(27)18-9-6-7-10-19(18)23(28)24(20)29/h6-7,9-14,21,25,27H,2-5,8,15H2,1H3
InChIKeyMSRDBTMOPIYPSV-UHFFFAOYSA-N
XLogP4.93
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-[(heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione (CID 127052970) is 3-[(heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-[(heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-[(heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione is CCCCCCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione?
The InChIKey is MSRDBTMOPIYPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-2-3-4-5-8-15-25-21(16-11-13-17(14-12-16)26(30)31)20-22(27)18-9-6-7-10-19(18)23(28)24(20)29/h6-7,9-14,21,25,27H,2-5,8,15H2,1H3.
What are the key properties of 3-[(heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione?
3-[(heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione has a molecular weight of 422.48 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 127052970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).