2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate

C19H22N2O6 — CID 11394714

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate
SMILESCC(=O)OCCc1c([N+](=O)[O-])cc(NC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C19H22N2O6/c1-12(22)26-10-9-15-13-7-5-6-8-14(13)16(11-17(15)21(24)25)20-18(23)27-19(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,20,23)
InChIKeyWQUIFBRPNYGOMA-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.20
Rot. Bonds5

About 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate

2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate (PubChem CID 11394714) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate
PubChem CID11394714
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate
SMILESCC(=O)OCCc1c([N+](=O)[O-])cc(NC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C19H22N2O6/c1-12(22)26-10-9-15-13-7-5-6-8-14(13)16(11-17(15)21(24)25)20-18(23)27-19(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,20,23)
InChIKeyWQUIFBRPNYGOMA-UHFFFAOYSA-N
XLogP4.20
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.20
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

tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate
CID 87963282
tert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 131869187
tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate
CID 174738872
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
2-(4-amino-2-nitrophenoxy)ethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobut-2-enoate
CID 163717963
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate
CID 178145833
tert-butyl N-(5-bromo-2-methyl-3-nitrophenyl)carbamate
CID 153318180
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate
CID 70003843
tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate
CID 69486736

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate (CID 11394714) is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate is CC(=O)OCCc1c([N+](=O)[O-])cc(NC(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate?
The InChIKey is WQUIFBRPNYGOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-12(22)26-10-9-15-13-7-5-6-8-14(13)16(11-17(15)21(24)25)20-18(23)27-19(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,20,23).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate?
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate has a molecular weight of 374.39 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate is sourced from PubChem (CID 11394714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).