9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine

C20H12ClN3 — CID 58167981

IUPAC9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine
SMILESC#Cc1cccc(Nc2nc3ncccc3c3cc(Cl)ccc23)c1
InChIInChI=1S/C20H12ClN3/c1-2-13-5-3-6-15(11-13)23-20-17-9-8-14(21)12-18(17)16-7-4-10-22-19(16)24-20/h1,3-12H,(H,22,23,24)
InChIKeyCYLTWKCCBZGCDT-UHFFFAOYSA-N
MW329.79 g/mol
LogP5.16
Rot. Bonds2

About 9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine

9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine (PubChem CID 58167981) has the molecular formula C20H12ClN3 and a molecular weight of 329.79 g/mol. Its IUPAC name is 9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine.

Molecular Properties

Compound Name9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine
PubChem CID58167981
Molecular FormulaC20H12ClN3
Molecular Weight329.79 g/mol
Exact Mass329.07
IUPAC Name9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine
SMILESC#Cc1cccc(Nc2nc3ncccc3c3cc(Cl)ccc23)c1
InChIInChI=1S/C20H12ClN3/c1-2-13-5-3-6-15(11-13)23-20-17-9-8-14(21)12-18(17)16-7-4-10-22-19(16)24-20/h1,3-12H,(H,22,23,24)
InChIKeyCYLTWKCCBZGCDT-UHFFFAOYSA-N
XLogP5.16
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.79
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(3-ethynylphenyl)pyridin-2-amine
CID 61374877
8,9-dimethoxy-N-phenylbenzo[c][1,8]naphthyridin-6-amine
CID 58168023
5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 18473286
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
N-chloro-3-ethynylaniline
CID 121296947
methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate
CID 142773010
N-[2-chloro-4-(3-ethynylanilino)quinazolin-6-yl]prop-2-enamide
CID 141376723
N-(3-ethynylphenyl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazolin-4-amine
CID 87572832
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851
N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
CID 22460869
3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine
CID 57429047
N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline
CID 30055580

Frequently Asked Questions

What is the IUPAC name of 9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine?
The IUPAC name of 9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine (CID 58167981) is 9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine.
What is the SMILES notation for 9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine?
The canonical SMILES for 9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine is C#Cc1cccc(Nc2nc3ncccc3c3cc(Cl)ccc23)c1.
What is the InChIKey of 9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine?
The InChIKey is CYLTWKCCBZGCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3/c1-2-13-5-3-6-15(11-13)23-20-17-9-8-14(21)12-18(17)16-7-4-10-22-19(16)24-20/h1,3-12H,(H,22,23,24).
What are the key properties of 9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine?
9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine has a molecular weight of 329.79 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-N-(3-ethynylphenyl)benzo[c][1,8]naphthyridin-6-amine is sourced from PubChem (CID 58167981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).