(4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one

C16H16N2O5 — CID 1089612

IUPAC(4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one
SMILESCOc1ccc([C@@H]2C3=C(CCCC3=O)OC(N)=C2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O5/c1-22-10-7-5-9(6-8-10)13-14-11(19)3-2-4-12(14)23-16(17)15(13)18(20)21/h5-8,13H,2-4,17H2,1H3/t13-/m1/s1
InChIKeyJYJFTPGDAAZCIT-CYBMUJFWSA-N
MW316.31 g/mol
LogP2.22
Rot. Bonds3

About (4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one

(4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one (PubChem CID 1089612) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is (4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one.

Molecular Properties

Compound Name(4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one
PubChem CID1089612
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name(4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one
SMILESCOc1ccc([C@@H]2C3=C(CCCC3=O)OC(N)=C2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O5/c1-22-10-7-5-9(6-8-10)13-14-11(19)3-2-4-12(14)23-16(17)15(13)18(20)21/h5-8,13H,2-4,17H2,1H3/t13-/m1/s1
InChIKeyJYJFTPGDAAZCIT-CYBMUJFWSA-N
XLogP2.22
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 679293
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943950
2-amino-3-(4-methylbenzoyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydrochromen-5-one
CID 11840061
(4R)-4-(4-methoxyphenyl)-3-methyl-5-nitro-2,4-dihydropyrano[2,3-c]pyrazol-6-amine
CID 902403
6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one
CID 132574975
methyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131302
(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one
CID 6541236
2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one
CID 3301109
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
methyl 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3835924
methyl (4S)-2-amino-5-oxo-4-(4-prop-2-ynoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 41005896
2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 5208246

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one?
The IUPAC name of (4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one (CID 1089612) is (4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one.
What is the SMILES notation for (4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one?
The canonical SMILES for (4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one is COc1ccc([C@@H]2C3=C(CCCC3=O)OC(N)=C2[N+](=O)[O-])cc1.
What is the InChIKey of (4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one?
The InChIKey is JYJFTPGDAAZCIT-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-22-10-7-5-9(6-8-10)13-14-11(19)3-2-4-12(14)23-16(17)15(13)18(20)21/h5-8,13H,2-4,17H2,1H3/t13-/m1/s1.
What are the key properties of (4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one?
(4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one has a molecular weight of 316.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one is sourced from PubChem (CID 1089612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).