methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate

C18H18N2O7 — CID 138974455

IUPACmethyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate
SMILESCOC(=O)N1OCc2cc(OC)c(OC)cc2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O7/c1-24-15-8-12-10-27-19(18(21)26-3)17(14(12)9-16(15)25-2)11-4-6-13(7-5-11)20(22)23/h4-9,17H,10H2,1-3H3
InChIKeyMIKIIRLDYDPZQP-UHFFFAOYSA-N
MW374.35 g/mol
LogP3.21
Rot. Bonds4

About methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate

methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate (PubChem CID 138974455) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate
PubChem CID138974455
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Namemethyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate
SMILESCOC(=O)N1OCc2cc(OC)c(OC)cc2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O7/c1-24-15-8-12-10-27-19(18(21)26-3)17(14(12)9-16(15)25-2)11-4-6-13(7-5-11)20(22)23/h4-9,17H,10H2,1-3H3
InChIKeyMIKIIRLDYDPZQP-UHFFFAOYSA-N
XLogP3.21
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
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

bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155555655
1-[6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 2828613
(6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone
CID 101451017
N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide
CID 73232088
methyl 7-methoxy-4-phenyl-1,4-dihydro-2,3-benzoxazine-3-carboxylate
CID 134867191
[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 2223283
N-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-4-nitrobenzamide
CID 42502880
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitrophenyl)ethanone
CID 55331575
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11847566
ethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10596295
methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7450865
[(2R,3S,4S,5R,6R)-6-[(1R)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 24822550

Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate?
The IUPAC name of methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate (CID 138974455) is methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate.
What is the SMILES notation for methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate?
The canonical SMILES for methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate is COC(=O)N1OCc2cc(OC)c(OC)cc2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate?
The InChIKey is MIKIIRLDYDPZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-24-15-8-12-10-27-19(18(21)26-3)17(14(12)9-16(15)25-2)11-4-6-13(7-5-11)20(22)23/h4-9,17H,10H2,1-3H3.
What are the key properties of methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate?
methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate has a molecular weight of 374.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate is sourced from PubChem (CID 138974455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).