2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione

C14H14ClNO3 — CID 871350

IUPAC2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione
SMILESCC[C@@H](CO)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14ClNO3/c1-2-8(7-17)16-12-11(15)13(18)9-5-3-4-6-10(9)14(12)19/h3-6,8,16-17H,2,7H2,1H3/t8-/m0/s1
InChIKeyWLKVVMWJLFYLQB-QMMMGPOBSA-N
MW279.72 g/mol
LogP1.88
Rot. Bonds4

About 2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione

2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione (PubChem CID 871350) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione
PubChem CID871350
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione
SMILESCC[C@@H](CO)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14ClNO3/c1-2-8(7-17)16-12-11(15)13(18)9-5-3-4-6-10(9)14(12)19/h3-6,8,16-17H,2,7H2,1H3/t8-/m0/s1
InChIKeyWLKVVMWJLFYLQB-QMMMGPOBSA-N
XLogP1.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione (CID 871350) is 2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione is CC[C@@H](CO)NC1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione?
The InChIKey is WLKVVMWJLFYLQB-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-2-8(7-17)16-12-11(15)13(18)9-5-3-4-6-10(9)14(12)19/h3-6,8,16-17H,2,7H2,1H3/t8-/m0/s1.
What are the key properties of 2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione?
2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione has a molecular weight of 279.72 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[(2S)-1-hydroxybutan-2-yl]amino]naphthalene-1,4-dione is sourced from PubChem (CID 871350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).