(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate

C13H16N2O4 — CID 68516274

IUPAC(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate
SMILESNC(=O)OCC1CCc2cccc([N+](=O)[O-])c2CC1
InChIInChI=1S/C13H16N2O4/c14-13(16)19-8-9-4-6-10-2-1-3-12(15(17)18)11(10)7-5-9/h1-3,9H,4-8H2,(H2,14,16)
InChIKeyZEDDCRLQOSEWEG-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.19
Rot. Bonds3

About (4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate

(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate (PubChem CID 68516274) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate.

Molecular Properties

Compound Name(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate
PubChem CID68516274
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate
SMILESNC(=O)OCC1CCc2cccc([N+](=O)[O-])c2CC1
InChIInChI=1S/C13H16N2O4/c14-13(16)19-8-9-4-6-10-2-1-3-12(15(17)18)11(10)7-5-9/h1-3,9H,4-8H2,(H2,14,16)
InChIKeyZEDDCRLQOSEWEG-UHFFFAOYSA-N
XLogP2.19
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.19
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

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(2-nitrophenyl)methyl carbamate
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cyclopropylmethyl 3-chloro-4-nitrobenzoate
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[(2R)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide
CID 97169062
6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride
CID 71432349
4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 22620551
oxan-4-ylmethyl carbamate
CID 134587773
cyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate
CID 54373588
5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 10846656
2-bromo-7-nitro-2,3-dihydro-1H-indole
CID 18519584
[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate
CID 175548458

Frequently Asked Questions

What is the IUPAC name of (4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate?
The IUPAC name of (4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate (CID 68516274) is (4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate.
What is the SMILES notation for (4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate?
The canonical SMILES for (4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate is NC(=O)OCC1CCc2cccc([N+](=O)[O-])c2CC1.
What is the InChIKey of (4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate?
The InChIKey is ZEDDCRLQOSEWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c14-13(16)19-8-9-4-6-10-2-1-3-12(15(17)18)11(10)7-5-9/h1-3,9H,4-8H2,(H2,14,16).
What are the key properties of (4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate?
(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate has a molecular weight of 264.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl carbamate is sourced from PubChem (CID 68516274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).