[2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate

C14H18N2O5 — CID 174384781

IUPAC[2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate
SMILESC=CCOc1ccc([N+](=O)[O-])c(CC(C)(C)OC(N)=O)c1
InChIInChI=1S/C14H18N2O5/c1-4-7-20-11-5-6-12(16(18)19)10(8-11)9-14(2,3)21-13(15)17/h4-6,8H,1,7,9H2,2-3H3,(H2,15,17)
InChIKeyKUOHMRDCJCRBON-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.58
Rot. Bonds7

About [2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate

[2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate (PubChem CID 174384781) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is [2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate.

Molecular Properties

Compound Name[2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate
PubChem CID174384781
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name[2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate
SMILESC=CCOc1ccc([N+](=O)[O-])c(CC(C)(C)OC(N)=O)c1
InChIInChI=1S/C14H18N2O5/c1-4-7-20-11-5-6-12(16(18)19)10(8-11)9-14(2,3)21-13(15)17/h4-6,8H,1,7,9H2,2-3H3,(H2,15,17)
InChIKeyKUOHMRDCJCRBON-UHFFFAOYSA-N
XLogP2.58
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-nitro-2,4-bis(prop-2-enoxy)benzene
CID 46210791
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229
tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate
CID 139987937
[2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate
CID 150923169
1-methyl-2-nitro-4-prop-2-enoxybenzene
CID 66739699
N-methyl-2-nitro-5-prop-2-enoxyaniline
CID 67485059
[1-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
CID 151666610
[1-[4-chloro-5-(diethylamino)-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
CID 150422630
[2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate
CID 150976520
ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene
CID 143133344
3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol
CID 89442409
2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid
CID 165176772

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate?
The IUPAC name of [2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate (CID 174384781) is [2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate.
What is the SMILES notation for [2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate?
The canonical SMILES for [2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate is C=CCOc1ccc([N+](=O)[O-])c(CC(C)(C)OC(N)=O)c1.
What is the InChIKey of [2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate?
The InChIKey is KUOHMRDCJCRBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-4-7-20-11-5-6-12(16(18)19)10(8-11)9-14(2,3)21-13(15)17/h4-6,8H,1,7,9H2,2-3H3,(H2,15,17).
What are the key properties of [2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate?
[2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate has a molecular weight of 294.31 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate is sourced from PubChem (CID 174384781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).