ethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate

C18H15ClN4O4 — CID 19258474

IUPACethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2nc(C)ccc2c1Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H15ClN4O4/c1-3-27-18(24)13-9-20-17-12(6-4-10(2)21-17)16(13)22-15-8-11(23(25)26)5-7-14(15)19/h4-9H,3H2,1-2H3,(H,20,21,22)
InChIKeyLNFWIAUMBLEPJF-UHFFFAOYSA-N
MW386.80 g/mol
LogP4.42
Rot. Bonds5

About ethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate

ethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate (PubChem CID 19258474) has the molecular formula C18H15ClN4O4 and a molecular weight of 386.80 g/mol. Its IUPAC name is ethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
PubChem CID19258474
Molecular FormulaC18H15ClN4O4
Molecular Weight386.80 g/mol
Exact Mass386.08
IUPAC Nameethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2nc(C)ccc2c1Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H15ClN4O4/c1-3-27-18(24)13-9-20-17-12(6-4-10(2)21-17)16(13)22-15-8-11(23(25)26)5-7-14(15)19/h4-9H,3H2,1-2H3,(H,20,21,22)
InChIKeyLNFWIAUMBLEPJF-UHFFFAOYSA-N
XLogP4.42
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(5-chloro-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258435
ethyl 4-(3-chloro-4-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258432
ethyl 4-(5-chloro-2-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258344
ethyl 4-(2,4-dimethoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258401
ethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate
CID 155367892
ethyl 4-(3-fluoro-4-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate;hydrochloride
CID 146063486
propyl 4-(3-chloro-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 50836585
3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate
CID 23732315
propan-2-yl 4-(2-chloroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132136
ethyl 4-[[(2S)-1-hydroxypropan-2-yl]amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 10017051
propyl 4-(2-hydroxy-4-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 50836500
ethyl 4-[4-[(4-chlorophenyl)methoxy]anilino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258349

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate (CID 19258474) is ethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cnc2nc(C)ccc2c1Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of ethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate?
The InChIKey is LNFWIAUMBLEPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4/c1-3-27-18(24)13-9-20-17-12(6-4-10(2)21-17)16(13)22-15-8-11(23(25)26)5-7-14(15)19/h4-9H,3H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate?
ethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate has a molecular weight of 386.80 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-5-nitroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 19258474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).