bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate

C25H28N2O7 — CID 162350988

IUPACbis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate
SMILESCCC1(Cc2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2CC2(CC)CC2)CC1
InChIInChI=1S/C25H28N2O7/c1-3-24(9-10-24)15-17-13-19(26(29)30)5-7-21(17)33-23(28)34-22-8-6-20(27(31)32)14-18(22)16-25(4-2)11-12-25/h5-8,13-14H,3-4,9-12,15-16H2,1-2H3
InChIKeyYMDKDPXLPGFZLI-UHFFFAOYSA-N
MW468.51 g/mol
LogP6.55
Rot. Bonds10

About bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate

bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate (PubChem CID 162350988) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate.

Molecular Properties

Compound Namebis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate
PubChem CID162350988
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Namebis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate
SMILESCCC1(Cc2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2CC2(CC)CC2)CC1
InChIInChI=1S/C25H28N2O7/c1-3-24(9-10-24)15-17-13-19(26(29)30)5-7-21(17)33-23(28)34-22-8-6-20(27(31)32)14-18(22)16-25(4-2)11-12-25/h5-8,13-14H,3-4,9-12,15-16H2,1-2H3
InChIKeyYMDKDPXLPGFZLI-UHFFFAOYSA-N
XLogP6.55
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 56.55
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate
CID 141323190
bis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate
CID 155123409
bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 22729889
bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate
CID 164884062
bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate
CID 141265764
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 63129673
[3-[(2-methoxy-5-nitrophenyl)methyl]oxolan-3-yl]methanamine
CID 65393020
bis[2-[(2,2-diheptyl-1,3-dioxolan-4-yl)methyl]-4-nitrophenyl] carbonate
CID 166059479
1-[(2-methoxy-5-nitrophenyl)methyl]cyclohexan-1-amine
CID 65020246

Frequently Asked Questions

What is the IUPAC name of bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate?
The IUPAC name of bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate (CID 162350988) is bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate.
What is the SMILES notation for bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate?
The canonical SMILES for bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate is CCC1(Cc2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2CC2(CC)CC2)CC1.
What is the InChIKey of bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate?
The InChIKey is YMDKDPXLPGFZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-3-24(9-10-24)15-17-13-19(26(29)30)5-7-21(17)33-23(28)34-22-8-6-20(27(31)32)14-18(22)16-25(4-2)11-12-25/h5-8,13-14H,3-4,9-12,15-16H2,1-2H3.
What are the key properties of bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate?
bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate has a molecular weight of 468.51 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate is sourced from PubChem (CID 162350988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).