tert-butyl N-(4-nitronaphthalen-1-yl)carbamate

C15H16N2O4 — CID 15544597

IUPACtert-butyl N-(4-nitronaphthalen-1-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C15H16N2O4/c1-15(2,3)21-14(18)16-12-8-9-13(17(19)20)11-7-5-4-6-10(11)12/h4-9H,1-3H3,(H,16,18)
InChIKeyDNKZQBSSNMJMDN-UHFFFAOYSA-N
MW288.30 g/mol
LogP4.09
Rot. Bonds2

About tert-butyl N-(4-nitronaphthalen-1-yl)carbamate

tert-butyl N-(4-nitronaphthalen-1-yl)carbamate (PubChem CID 15544597) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is tert-butyl N-(4-nitronaphthalen-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-nitronaphthalen-1-yl)carbamate
PubChem CID15544597
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Nametert-butyl N-(4-nitronaphthalen-1-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C15H16N2O4/c1-15(2,3)21-14(18)16-12-8-9-13(17(19)20)11-7-5-4-6-10(11)12/h4-9H,1-3H3,(H,16,18)
InChIKeyDNKZQBSSNMJMDN-UHFFFAOYSA-N
XLogP4.09
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate
CID 11394714
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate
CID 174738872
3-bromo-N-(4-nitronaphthalen-1-yl)propanamide
CID 23109836
[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate
CID 162509514
tert-butyl N-(5-bromo-2-methyl-3-nitrophenyl)carbamate
CID 153318180
tert-butyl N-(2-chloro-6-nitrophenyl)carbamate
CID 53438218
tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate
CID 59553417
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate
CID 139995177
tert-butyl N-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69486960

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-nitronaphthalen-1-yl)carbamate?
The IUPAC name of tert-butyl N-(4-nitronaphthalen-1-yl)carbamate (CID 15544597) is tert-butyl N-(4-nitronaphthalen-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-nitronaphthalen-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-nitronaphthalen-1-yl)carbamate is CC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of tert-butyl N-(4-nitronaphthalen-1-yl)carbamate?
The InChIKey is DNKZQBSSNMJMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-15(2,3)21-14(18)16-12-8-9-13(17(19)20)11-7-5-4-6-10(11)12/h4-9H,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-(4-nitronaphthalen-1-yl)carbamate?
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate has a molecular weight of 288.30 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-nitronaphthalen-1-yl)carbamate is sourced from PubChem (CID 15544597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).