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

C20H17ClN2O5 — CID 127052961

IUPAC3-[(3-chloropropylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1C(NCCCCl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17ClN2O5/c21-10-3-11-22-17(12-6-8-13(9-7-12)23(27)28)16-18(24)14-4-1-2-5-15(14)19(25)20(16)26/h1-2,4-9,17,22,24H,3,10-11H2
InChIKeyDDKSBHODADCMBF-UHFFFAOYSA-N
MW400.82 g/mol
LogP3.59
Rot. Bonds7

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

3-[(3-chloropropylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione (PubChem CID 127052961) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is 3-[(3-chloropropylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-[(3-chloropropylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
PubChem CID127052961
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name3-[(3-chloropropylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1C(NCCCCl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17ClN2O5/c21-10-3-11-22-17(12-6-8-13(9-7-12)23(27)28)16-18(24)14-4-1-2-5-15(14)19(25)20(16)26/h1-2,4-9,17,22,24H,3,10-11H2
InChIKeyDDKSBHODADCMBF-UHFFFAOYSA-N
XLogP3.59
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.59
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloropropylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-[(3-chloropropylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione (CID 127052961) is 3-[(3-chloropropylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-[(3-chloropropylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-[(3-chloropropylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1C(NCCCCl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(3-chloropropylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione?
The InChIKey is DDKSBHODADCMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c21-10-3-11-22-17(12-6-8-13(9-7-12)23(27)28)16-18(24)14-4-1-2-5-15(14)19(25)20(16)26/h1-2,4-9,17,22,24H,3,10-11H2.
What are the key properties of 3-[(3-chloropropylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione?
3-[(3-chloropropylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione has a molecular weight of 400.82 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloropropylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 127052961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).