ethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate

C18H16N2O6 — CID 2837572

IUPACethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O6/c1-2-25-18(22)16-15(10-4-3-5-11(8-10)20(23)24)13-7-6-12(21)9-14(13)26-17(16)19/h3-9,15,21H,2,19H2,1H3
InChIKeyHJVVJXOJCQJLEC-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.56
Rot. Bonds4

About ethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate

ethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate (PubChem CID 2837572) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is ethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate
PubChem CID2837572
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Nameethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O6/c1-2-25-18(22)16-15(10-4-3-5-11(8-10)20(23)24)13-7-6-12(21)9-14(13)26-17(16)19/h3-9,15,21H,2,19H2,1H3
InChIKeyHJVVJXOJCQJLEC-UHFFFAOYSA-N
XLogP2.56
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
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'}

Analyze ethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate 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

ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate
CID 2837573
2,6-Dimethyl-3-methoxycarbonyl-4-(3'-nitrophenyl)-1,4-dihydropyridine-5-carboxylic acid 4-methoxybenzyl ester
CID 46887809
2-[4,8-Dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid
CID 153356316
5,7-Dihydroxy-3-(3-nitrophenyl)chromen-4-one
CID 15956533
5-O-[4-(4-methoxyphenyl)butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46888123
Ethyl 2-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(3-nitrophenyl)methyl]-3-oxobutanoate
CID 54681907
5-O-[2-[3,5-dihydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46933794
ethyl 2-amino-4-[4-(dimethylamino)phenyl]-7-hydroxy-4H-chromene-3-carboxylate
CID 3464680
ethyl 2-amino-6-(3-aminophenyl)-4-(2-oxo-2-prop-2-ynoxyethyl)-4H-chromene-3-carboxylate
CID 60156126
3-[3-[[4-(3,3-Dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-5-nitrobenzoic acid
CID 118447061
rac 7-Hydroxy Acenocoumarol
CID 57369793
Ethyl 5,7-dihydroxy-3-(3-nitrophenyl)-4-oxo-chromene-2-carboxylate
CID 15956535

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate (CID 2837572) is ethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate?
The InChIKey is HJVVJXOJCQJLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-2-25-18(22)16-15(10-4-3-5-11(8-10)20(23)24)13-7-6-12(21)9-14(13)26-17(16)19/h3-9,15,21H,2,19H2,1H3.
What are the key properties of ethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate?
ethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate has a molecular weight of 356.33 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate is sourced from PubChem (CID 2837572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).