4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one

C18H18N4O4 — CID 7066731

IUPAC4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one
SMILESCC[C@@H](CO)Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O4/c1-2-12(10-23)19-15-8-7-11(9-16(15)22(25)26)17-13-5-3-4-6-14(13)18(24)21-20-17/h3-9,12,19,23H,2,10H2,1H3,(H,21,24)/t12-/m0/s1
InChIKeyZVPCIVRVOIEYAS-LBPRGKRZSA-N
MW354.37 g/mol
LogP2.68
Rot. Bonds6

About 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one

4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one (PubChem CID 7066731) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one
PubChem CID7066731
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one
SMILESCC[C@@H](CO)Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O4/c1-2-12(10-23)19-15-8-7-11(9-16(15)22(25)26)17-13-5-3-4-6-14(13)18(24)21-20-17/h3-9,12,19,23H,2,10H2,1H3,(H,21,24)/t12-/m0/s1
InChIKeyZVPCIVRVOIEYAS-LBPRGKRZSA-N
XLogP2.68
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one
CID 3660521
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one
CID 3530220
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one
CID 143806195
2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole
CID 158660268
4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one
CID 169326568
4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one
CID 143806196
2-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 43500161

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one (CID 7066731) is 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one is CC[C@@H](CO)Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one?
The InChIKey is ZVPCIVRVOIEYAS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-2-12(10-23)19-15-8-7-11(9-16(15)22(25)26)17-13-5-3-4-6-14(13)18(24)21-20-17/h3-9,12,19,23H,2,10H2,1H3,(H,21,24)/t12-/m0/s1.
What are the key properties of 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one?
4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one has a molecular weight of 354.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 7066731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).