4-bromo-2-[(hydroxyamino)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

C12H16BrNO2 — CID 117460807

IUPAC4-bromo-2-[(hydroxyamino)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESONCc1cc2c(c(Br)c1O)CCCCC2
InChIInChI=1S/C12H16BrNO2/c13-11-10-5-3-1-2-4-8(10)6-9(7-14-16)12(11)15/h6,14-16H,1-5,7H2
InChIKeyBWDSFKZGZQMUQO-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.90
Rot. Bonds2

About 4-bromo-2-[(hydroxyamino)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

4-bromo-2-[(hydroxyamino)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (PubChem CID 117460807) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 4-bromo-2-[(hydroxyamino)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.

Molecular Properties

Compound Name4-bromo-2-[(hydroxyamino)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
PubChem CID117460807
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name4-bromo-2-[(hydroxyamino)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESONCc1cc2c(c(Br)c1O)CCCCC2
InChIInChI=1S/C12H16BrNO2/c13-11-10-5-3-1-2-4-8(10)6-9(7-14-16)12(11)15/h6,14-16H,1-5,7H2
InChIKeyBWDSFKZGZQMUQO-UHFFFAOYSA-N
XLogP2.90
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-5-ol
CID 117304611
3-[(1-aminocyclopropyl)methyl]-1-bromo-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117477347
4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
CID 117419069
4-bromo-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 84712949
1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone
CID 117497175
N-[(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]hydroxylamine
CID 117327723
2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 84712986
4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol
CID 84712946
6-[1-(aminomethyl)cyclopropyl]-4-bromo-2,3-dihydro-1H-inden-5-ol
CID 117453234
2-(5-amino-1-methylpyrazol-3-yl)-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 136998201
5-bromo-6-methyl-2,3-dihydro-1H-inden-4-ol
CID 171560787
3-amino-1-(7-bromo-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 117456967

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(hydroxyamino)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The IUPAC name of 4-bromo-2-[(hydroxyamino)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (CID 117460807) is 4-bromo-2-[(hydroxyamino)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.
What is the SMILES notation for 4-bromo-2-[(hydroxyamino)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The canonical SMILES for 4-bromo-2-[(hydroxyamino)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is ONCc1cc2c(c(Br)c1O)CCCCC2.
What is the InChIKey of 4-bromo-2-[(hydroxyamino)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The InChIKey is BWDSFKZGZQMUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c13-11-10-5-3-1-2-4-8(10)6-9(7-14-16)12(11)15/h6,14-16H,1-5,7H2.
What are the key properties of 4-bromo-2-[(hydroxyamino)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
4-bromo-2-[(hydroxyamino)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol has a molecular weight of 286.17 g/mol, XLogP of 2.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(hydroxyamino)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is sourced from PubChem (CID 117460807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).