2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione

C17H19ClN2O4 — CID 163260562

IUPAC2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione
SMILESCCCCCCCNC1=C(Cl)C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C17H19ClN2O4/c1-2-3-4-5-6-10-19-15-14(18)16(21)11-8-7-9-12(20(23)24)13(11)17(15)22/h7-9,19H,2-6,10H2,1H3
InChIKeyYUTLSAHTXFOZRD-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.98
Rot. Bonds8

About 2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione

2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione (PubChem CID 163260562) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is 2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione
PubChem CID163260562
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione
SMILESCCCCCCCNC1=C(Cl)C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C17H19ClN2O4/c1-2-3-4-5-6-10-19-15-14(18)16(21)11-8-7-9-12(20(23)24)13(11)17(15)22/h7-9,19H,2-6,10H2,1H3
InChIKeyYUTLSAHTXFOZRD-UHFFFAOYSA-N
XLogP3.98
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-nitro-N-octylaniline
CID 115569026
2-nitro-1-(pentylamino)anthracene-9,10-dione
CID 70630487
1,8-dinitroanthracene-9,10-dione;ethanol
CID 159527606
2-methyl-3-nitro-N-octylaniline
CID 43719582
3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 71561371
N-[2-(2-nitrophenyl)ethyl]pentan-1-amine
CID 55145861
3-chloro-N-hexyl-4-nitroaniline
CID 80505222
1-chloro-5-(pentylamino)anthracene-9,10-dione
CID 70610528
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
3-nitro-2-(octylamino)benzoic acid
CID 115932549
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione (CID 163260562) is 2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione is CCCCCCCNC1=C(Cl)C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione?
The InChIKey is YUTLSAHTXFOZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-2-3-4-5-6-10-19-15-14(18)16(21)11-8-7-9-12(20(23)24)13(11)17(15)22/h7-9,19H,2-6,10H2,1H3.
What are the key properties of 2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione?
2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione has a molecular weight of 350.80 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione is sourced from PubChem (CID 163260562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).