methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate

C14H16N2O5 — CID 156754849

IUPACmethyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
SMILESCC=CCC1COc2cc(C(=O)OC)cc([N+](=O)[O-])c2N1
InChIInChI=1S/C14H16N2O5/c1-3-4-5-10-8-21-12-7-9(14(17)20-2)6-11(16(18)19)13(12)15-10/h3-4,6-7,10,15H,5,8H2,1-2H3
InChIKeyUSALLAXCPFEPHY-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.52
Rot. Bonds4

About methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate

methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate (PubChem CID 156754849) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
PubChem CID156754849
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
SMILESCC=CCC1COc2cc(C(=O)OC)cc([N+](=O)[O-])c2N1
InChIInChI=1S/C14H16N2O5/c1-3-4-5-10-8-21-12-7-9(14(17)20-2)6-11(16(18)19)13(12)15-10/h3-4,6-7,10,15H,5,8H2,1-2H3
InChIKeyUSALLAXCPFEPHY-UHFFFAOYSA-N
XLogP2.52
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 175360707
1-(7-nitro-5-prop-2-enyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocin-9-yl)ethanone
CID 159072134
methyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate
CID 162468332
tert-butyl N-[2-[(3S)-7-isocyano-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethyl]carbamate
CID 171717156
methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate
CID 164554307
carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methyl (3S)-5-amino-3-[(Z)-4-[(3S)-5-amino-7-methoxycarbonyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]but-2-enyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;methyl (11S)-2-amino-11-[(Z)-4-[(11S)-2-amino-6-methoxycarbonyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;methyl 4-chloro-3-[(Z,2S,7S)-2,7-diamino-8-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)oct-4-enoxy]-5-nitrobenzoate;methyl (3S)-3-[(Z)-4-[(3S)-7-methoxycarbonyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]but-2-enyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate;sulfane
CID 163826774
methyl 4-(furan-2-yl)-3,5-dinitrobenzoate
CID 168528509
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
methyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate
CID 87886321
(3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine
CID 15341393
methyl 4-(cyclohexylmethyl)-3-nitrobenzoate
CID 158001180
methyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate
CID 126650502

Frequently Asked Questions

What is the IUPAC name of methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate?
The IUPAC name of methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate (CID 156754849) is methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate is CC=CCC1COc2cc(C(=O)OC)cc([N+](=O)[O-])c2N1.
What is the InChIKey of methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate?
The InChIKey is USALLAXCPFEPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-3-4-5-10-8-21-12-7-9(14(17)20-2)6-11(16(18)19)13(12)15-10/h3-4,6-7,10,15H,5,8H2,1-2H3.
What are the key properties of methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate?
methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 156754849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).